RMG Output

Species (418)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(23) H(23) [H] 1.01
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(24) O2(24) [O][O] 32.00
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(25) O(25) [O] 16.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(26) OH(26) [OH] 17.01
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(27) Ar(27) [Ar] 39.35
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(28) He(28) [He] 4.00
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(29) HO2(29) [O]O 33.01
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(30) H2O2(30) OO 34.01
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.36 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(31) CX(31) C~[Pt] 12.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(33) HCO(33) [CH]=O 29.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(34) CH2O2(34) [O]C[O] 46.03
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(35) CHO2(35) [O]C=O 45.02
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(36) HOCO(36) O=[C]O 45.02
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(37) CH2(S)(37) [CH2] 14.03
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(38) CH3(38) [CH3] 15.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(39) CH3O(39) C[O] 31.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(40) CH2OH(40) [CH2]O 31.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(41) CH4(41) C 16.04
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(42) C2H4O2(42) [CH2]OC[O] 60.05
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(43) C2H4O2(43) [CH2]O[CH]O 60.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(44) C2H3O2(44) [CH2]OC=O 59.04
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(45) CH3OCO(45) CO[C]=O 59.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.58 16.44 12.04 16.65 22.58 25.37
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3OX(46) CH3OX(46) OC[Pt] 31.03
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(47) HOCH2O(47) [O]CO 47.03
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.89 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(48) CH3O2X(48) OOC[Pt] 47.03
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.04 34.21 16.09 20.00 26.26 28.76
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(49) CH3O2X(49) OC(O)[Pt] 47.03
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.38 12.19 10.41 14.32 18.99 21.02
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 CH2OX2(52) CH2OX2(52) [Pt]CO[Pt] 30.03
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.41 13.62 12.08 17.98 24.64 27.21
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(53) SX(53) OC([Pt])O[Pt] 46.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.43 26.40 11.59 16.86 23.03 25.42
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 CH2O2X(54) CH2O2X(54) O=CO.[Pt] 46.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.31 13.80 8.86 12.31 17.33 19.88
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3X(55) CH3X(55) C[Pt] 15.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.56 23.08 16.44 24.76 36.52 41.21
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(56) SX(56) COC([Pt])O[Pt] 60.05
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.23 29.02 17.97 24.99 34.04 37.09
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(57) SX(57) O=COC[Pt] 59.04
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.62 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(58) SX(58) COC(=O)[Pt] 59.04
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(59) SX(59) COC=O.[Pt] 60.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.13 14.33 12.29 16.82 20.47 21.87
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 HOCOX(62) HOCOX(62) OC(=[Pt])O[Pt] 45.02
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.43 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(63) CH2X(63) C=[Pt] 14.03
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(64) CH3O2(64) O[CH]O 47.03
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(65) C2H5O2(65) CO[CH]O 61.06
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(66) C2H5O2(66) COC[O] 61.06
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(67) C2H2O3(67) O=COC=O 74.04
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(68) C2H2O3(68) [C-]=[O+]OC=O 74.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(69) C2H2O3(69) O=CO[C-]=[OH+] 74.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(70) C2H4O2(70) O=CCO 60.05
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(71) C3H4O3(71) O=CCOC=O 88.06
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(72) C2O4(72) [O]C(=O)C([O])=O 88.02
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(73) C2O4(73) [O]C(=O)O[C]=O 88.02
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(74) C2O4(74) O=[C]OO[C]=O 88.02
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(75) C2H2O3(75) [O]CC([O])=O 74.04
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(76) C2H2O3(76) [CH2]OC([O])=O 74.04
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(77) C2H2O3(77) [O]CO[C]=O 74.04
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(78) C2H2O3(78) [CH2]OO[C]=O 74.04
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(79) C2H2O4(79) [O]C(=O)C([O])O 90.03
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(80) C2H2O4(80) [O]C(=O)O[CH]O 90.03
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(81) C2H2O4(81) [O]C(O)O[C]=O 90.03
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(82) C2H2O4(82) O=[C]OO[CH]O 90.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(83) C2H2O4(83) O=COOC=O 90.03
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(84) C2H2O4(84) O=COC(=O)O 90.03
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(85) C2H4O3(85) O=COCO 76.05
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(86) C2H4O3(86) O=C(O)CO 76.05
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(87) C3H4O4(87) O=COCOC=O 104.06
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(88) C3H4O4(88) O=COCC(=O)O 104.06
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(89) C3H4O4(89) COC([O])C([O])=O 104.06
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(90) C3H4O4(90) CO[CH]OC([O])=O 104.06
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(91) C3H4O4(91) COC([O])O[C]=O 104.06
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(92) C3H4O4(92) CO[CH]OO[C]=O 104.06
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.24 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 CHO3X(93) CHO3X(93) O=C(O)O[Pt] 61.02
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.94 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(94) CHO3X(94) O=C([Pt])OO 61.02
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.99 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 C2HO3X(95) C2HO3X(95) O=CC(=O)O[Pt] 73.03
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.20 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 C2HO3X(96) C2HO3X(96) O=COC(=O)[Pt] 73.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.46 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 C2HO4X(97) C2HO4X(97) O=COC(=O)O[Pt] 89.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.56 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 C2HO4X(98) C2HO4X(98) O=COOC(=O)[Pt] 89.03
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.32 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 C2HO4X(99) C2HO4X(99) O=C(O)C(=O)O[Pt] 89.03
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.32 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(100) SX(100) O=C(O)OC(=O)[Pt] 89.03
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.43 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(101) SX(101) COC(=O)O[Pt] 75.04
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.37 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(102) SX(102) COOC(=O)[Pt] 75.04
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.79 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(103) SX(103) O=C(O[Pt])OCO 91.04
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.73 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(104) SX(104) O=C([Pt])OOCO 91.04
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(105) S(105) [O]CC[O] 60.05
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(106) S(106) [CH2]OO[CH2] 60.05
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(107) S(107) C1COO1 60.05
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(108) S(108) C1OCO1 60.05
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(109) S(109) [O]CC([O])O 76.05
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(110) S(110) [O]CO[CH]O 76.05
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(111) S(111) [CH2]OC([O])O 76.05
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(112) S(112) [CH2]OO[CH]O 76.05
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(113) S(113) OC1COO1 76.05
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(114) S(114) OC1OCO1 76.05
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(115) S(115) COOC=O 76.05
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(116) S(116) COC([O])C[O] 90.08
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(117) S(117) CO[CH]OC[O] 90.08
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(118) S(118) [CH2]OC([O])OC 90.08
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(119) S(119) [CH2]OO[CH]OC 90.08
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(120) S(120) COC1COO1 90.08
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(121) S(121) COC1OCO1 90.08
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.02 29.48 17.88 24.40 32.66 36.17
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(122) SX(122) O=CCO[Pt] 59.04
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.62 41.10 18.50 27.53 38.50 42.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(123) SX(123) O=COCO[Pt] 75.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.26 41.95 19.10 29.94 41.61 45.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(124) SX(124) O=COOC[Pt] 75.04
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.44 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 SX(125) SX(125) O=C(O)CO[Pt] 75.04
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(126) SX(126) O=C(O)OC[Pt] 75.04
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.23 40.27 18.51 26.77 38.23 43.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(127) SX(127) COCO[Pt] 61.06
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.91 38.68 18.72 27.36 39.32 44.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(128) SX(128) COOC[Pt] 61.06
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.75 43.99 24.24 36.04 45.47 49.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(129) SX(129) OCOCO[Pt] 77.06
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.44 45.96 24.40 36.42 47.18 51.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(130) SX(130) OCOOC[Pt] 77.06
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(131) S(131) [O]C(O)C([O])O 92.05
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(132) S(132) [O]C(O)O[CH]O 92.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(133) S(133) O[CH]OO[CH]O 92.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(134) S(134) OC1OOC1O 92.05
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(135) S(135) OC1OC(O)O1 92.05
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(136) S(136) O=COOCO 92.05
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(137) S(137) O=COC(O)O 92.05
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(138) S(138) COC([O])C([O])O 106.08
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(139) S(139) CO[CH]OC([O])O 106.08
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(140) S(140) COC([O])O[CH]O 106.08
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(141) S(141) CO[CH]OO[CH]O 106.08
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(142) S(142) COC1OOC1O 106.08
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(143) S(143) COC1OC(O)O1 106.08
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(144) S(144) COCOOC=O 106.08
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(145) S(145) COC(O)OC=O 106.08
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.64 44.09 16.55 19.69 29.02 32.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(146) SX(146) OC(O)O[Pt] 63.03
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.81 43.65 19.54 24.04 31.74 34.66
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(147) SX(147) OOC(O)[Pt] 63.03
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.45 50.71 20.13 26.58 35.01 38.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(148) SX(148) O=CC(O)O[Pt] 75.04
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.16 45.68 19.82 28.08 37.62 41.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(149) SX(149) O=COC(O)[Pt] 75.04
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.20 56.08 20.47 27.53 40.44 44.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(150) SX(150) O=COC(O)O[Pt] 91.04
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.36 52.40 24.67 35.94 46.12 49.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(151) SX(151) O=COOC(O)[Pt] 91.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.50 56.30 23.34 31.25 41.12 44.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(152) SX(152) O=C(O)C(O)O[Pt] 91.04
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.28 51.40 24.45 34.51 43.53 46.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(153) SX(153) O=C(O)OC(O)[Pt] 91.04
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.97 52.94 21.46 27.18 41.52 46.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(154) SX(154) COC(O)O[Pt] 77.06
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.17 50.39 24.86 33.94 45.60 50.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(155) SX(155) COOC(O)[Pt] 77.06
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.34 58.97 26.56 35.74 47.73 52.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(156) SX(156) OCOC(O)O[Pt] 93.06
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.53 56.42 29.97 42.43 51.70 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(157) SX(157) OCOOC(O)[Pt] 93.06
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(158) S(158) COC([O])C([O])OC 120.10
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(159) S(159) CO[CH]OC([O])OC 120.10
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(160) S(160) CO[CH]OO[CH]OC 120.10
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(161) S(161) COC1OOC1OC 120.10
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(162) S(162) COC1OC(OC)O1 120.10
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.81 40.87 20.53 28.84 38.63 43.70
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(163) SX(163) COC(O)[Pt] 61.06
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.15 48.95 24.97 33.92 45.42 50.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(164) SX(164) COC([Pt])OO 77.06
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.78 58.18 24.98 34.17 47.41 53.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(165) SX(165) COC(C=O)O[Pt] 89.07
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.50 53.15 24.76 35.53 50.27 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(166) SX(166) COC([Pt])OC=O 89.07
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.54 63.56 25.28 35.10 52.88 59.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(167) SX(167) COC(O[Pt])OC=O 105.07
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.69 59.88 29.60 43.40 58.70 63.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(168) SX(168) COC([Pt])OOC=O 105.07
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-167.83 63.77 28.19 38.83 53.52 59.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(169) SX(169) COC(O[Pt])C(=O)O 105.07
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.62 58.88 29.38 41.96 56.13 61.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(170) SX(170) COC([Pt])OC(=O)O 105.07
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.31 59.04 26.38 34.66 54.02 61.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(171) SX(171) COC(OC)O[Pt] 91.09
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.50 57.86 29.69 41.52 58.02 64.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(172) SX(172) COOC([Pt])OC 91.09
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.67 66.44 31.51 43.23 60.20 66.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(173) SX(173) COC(O[Pt])OCO 107.09
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.87 63.89 34.89 49.89 64.24 70.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(174) SX(174) COC([Pt])OOCO 107.09
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.74 10.05 10.11 12.73 15.20 16.13
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHOX(175) CHOX(175) OC#[Pt] 29.02
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.21 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(176) CH2OX(176) OC=[Pt] 30.03
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.53 18.90 14.99 21.06 23.65 24.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(177) SX(177) OC(O)=[Pt] 46.03
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.13 37.56 10.30 13.08 19.26 22.41
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 CH4X(178) CH4X(178) C.[Pt] 16.04
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(179) CH4O2(179) OCO 48.04
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(180) SX(180) OCO.[Pt] 48.04
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.52 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(181) O2X2(181) [Pt]OO[Pt] 32.00
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.01 26.49 8.26 9.42 10.80 11.35
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2X(182) O2X(182) O=O.[Pt] 32.00
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.07 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(183) HO2X(183) OO[Pt] 33.01
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.76 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 CHO3X(184) CHO3X(184) O=COO[Pt] 61.02
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.25 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(185) SX(185) COO[Pt] 47.03
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.05 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(186) SX(186) OCOO[Pt] 63.03
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(187) H2O2X(187) OO.[Pt] 34.01
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.10 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 CHO2X(188) CHO2X(188) OOC#[Pt] 45.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.68 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(189) SX(189) OOC=[Pt] 46.03
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(190) CH2O3(190) O=COO 62.02
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.05 34.10 17.81 23.09 27.26 29.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR2NR)*) Binding energy
corrected by LSR () from Pt111
 SX(191) SX(191) O=COO.[Pt] 62.02
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(192) CH2O3(192) O=C(O)O 62.02
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.30 28.34 18.43 25.11 29.12 30.28
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(193) SX(193) OOC(O)=[Pt] 62.02
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.20 30.80 15.95 23.16 28.89 30.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR2NR)*) Binding energy corrected
by LSR () from Pt111
 SX(194) SX(194) O=C(O)O.[Pt] 62.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(195) CH4O2(195) COO 48.04
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(196) SX(196) COO.[Pt] 48.04
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(197) CH4O3(197) OCOO 64.04
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(198) SX(198) OCOO.[Pt] 64.04
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.95 49.17 15.27 18.99 22.50 23.68
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(199) SX(199) O=C([Pt])C(=O)[Pt] 56.02
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 68.10 14.85 17.71 20.90 22.13
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 C2O2X(200) C2O2X(200) O=C=C=O.[Pt] 56.02
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.29 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(201) SX(201) O=CC(=O)[Pt] 57.03
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.67 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(202) SX(202) O=COC#[Pt] 57.03
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.72 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(203) SX(203) O=COOC#[Pt] 73.03
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.01 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(204) SX(204) O=C(O)C(=O)[Pt] 73.03
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.18 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(205) SX(205) O=C(O)OC#[Pt] 73.03
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.67 26.85 13.46 18.70 26.21 29.89
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(206) SX(206) CC(=O)[Pt] 43.04
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.36 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(207) SX(207) COOC#[Pt] 59.04
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.54 32.97 18.17 26.24 33.66 36.35
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(208) SX(208) O=C([Pt])CO 59.04
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.54 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(209) SX(209) O=C([Pt])OCO 75.04
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.72 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(210) SX(210) OCOOC#[Pt] 75.04
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.95 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(211) SX(211) CC(=O)O[Pt] 59.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.07 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(212) SX(212) O=C(CO)O[Pt] 75.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 S(213) S(213) O=CC=O 58.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.43 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(214) SX(214) O=COC=[Pt] 58.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.61 43.64 16.32 21.37 28.14 30.13
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy
corrected by LSR () from Pt111
 SX(215) SX(215) O=CC=O.[Pt] 58.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.49 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(216) SX(216) O=COOC=[Pt] 74.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.31 44.09 17.19 23.54 30.81 33.19
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(217) SX(217) O=COC=O.[Pt] 74.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(218) S(218) O=CC(=O)O 74.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.25 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(219) SX(219) O=C(O)OC=[Pt] 74.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.66 30.37 18.69 29.17 34.93 37.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(220) SX(220) O=COC(O)=[Pt] 74.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.11 52.03 19.93 26.00 33.81 36.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy
corrected by LSR () from Pt111
 SX(221) SX(221) O=CC(=O)O.[Pt] 74.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 56.07 14.91 19.92 28.69 32.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(222) SX(222) CC=O.[Pt] 44.05
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.86 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(223) SX(223) COOC=[Pt] 60.05
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.19 39.92 18.99 27.33 35.87 39.25
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(224) SX(224) O=CCO.[Pt] 60.05
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.66 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(225) SX(225) OCOOC=[Pt] 76.05
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(226) SX(226) O=COCO.[Pt] 76.05
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.66 44.37 20.18 33.14 43.79 46.67
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(227) SX(227) O=COOC=O.[Pt] 90.03
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.85 37.09 23.54 37.03 43.44 45.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(228) SX(228) O=COOC(O)=[Pt] 90.03
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.43 51.19 21.82 29.97 36.71 38.47
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(229) SX(229) O=COC(=O)O.[Pt] 90.03
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(230) SX(230) COOC=O.[Pt] 76.05
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(231) SX(231) O=COOCO.[Pt] 92.05
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(232) S(232) O=C(O)C(=O)O 90.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.78 36.09 23.33 35.61 40.85 42.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(233) SX(233) O=C(O)OC(O)=[Pt] 90.03
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.73 44.21 22.64 30.72 40.13 42.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(234) SX(234) O=C(O)C(=O)O.[Pt] 90.03
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(235) SX(235) CC(=O)O.[Pt] 60.05
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(236) S(236) COC(=O)O 76.05
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.66 35.08 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(237) SX(237) COOC(O)=[Pt] 76.05
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 45.66 20.95 29.80 40.56 44.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(238) SX(238) COC(=O)O.[Pt] 76.05
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.91 49.01 21.77 29.72 39.95 44.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(239) SX(239) O=C(O)CO.[Pt] 76.05
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(240) S(240) O=C(O)OCO 92.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.03 41.11 28.85 43.52 49.03 51.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(241) SX(241) OCOOC(O)=[Pt] 92.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(242) SX(242) O=C(O)OCO.[Pt] 92.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.82 26.23 17.94 24.28 34.58 39.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(243) SX(243) CCO[Pt] 45.06
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.20 26.21 16.33 23.15 33.86 38.88
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(244) SX(244) COC[Pt] 45.06
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.02 30.84 23.20 31.69 40.04 44.83
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(245) SX(245) OCCO[Pt] 61.06
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.67 33.30 23.57 30.67 39.44 43.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(246) SX(246) OCOC[Pt] 61.06
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.07 35.03 17.12 23.83 35.54 41.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 DMEX(247) DMEX(247) COC.[Pt] 46.07
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(248) S(248) COOC 62.07
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(249) SX(249) COOC.[Pt] 62.07
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.59 42.83 22.06 31.87 41.61 47.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(250) SX(250) COCO.[Pt] 62.07
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(251) COOCO(251) COOCO 78.07
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(252) SX(252) COOCO.[Pt] 78.07
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(253) SX(253) OCOCO.[Pt] 78.07
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(254) S(254) OCOOCO 94.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(255) SX(255) OCOOCO.[Pt] 94.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.76 22.67 7.26 8.27 10.65 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from
Pt111
 COX2(256) COX2(256) O=C([Pt])[Pt] 28.01
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.29 4.60 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 O(T)X(257) O(T)X(257) [Pt]O[Pt] 16.00
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.39 16.07 11.54 13.66 18.00 17.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+1.00O) from Pt111
 CO2X3(258) CO2X3(258) [Pt]OC(=[Pt])O[Pt] 44.01
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.03 48.35 21.63 26.51 30.66 30.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(259) SX(259) O=C(O[Pt])C(=O)O[Pt] 88.02
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.48 50.62 19.37 24.91 29.66 30.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(260) SX(260) O=C([Pt])OC(=O)O[Pt] 88.02
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.79 42.73 20.33 31.12 38.45 40.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(261) SX(261) O=C([Pt])OOC(=O)[Pt] 88.02
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.89 37.39 18.75 24.62 34.08 37.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(262) SX(262) O=C(CO[Pt])O[Pt] 74.04
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.63 41.23 17.52 25.91 35.71 39.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(263) SX(263) O=C([Pt])OCO[Pt] 74.04
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.95 34.07 19.32 26.72 34.36 36.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(264) SX(264) O=C(O[Pt])OC[Pt] 74.04
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.49 40.92 19.65 29.14 38.38 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(265) SX(265) O=C([Pt])OOC[Pt] 74.04
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.95 55.83 21.40 27.89 37.66 41.29
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(266) SX(266) O=C(O[Pt])C(O)O[Pt] 90.03
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.21 56.22 19.49 25.89 37.67 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(267) SX(267) O=C([Pt])OC(O)O[Pt] 90.03
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.43 51.46 22.40 30.66 38.57 41.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(268) SX(268) O=C(O[Pt])OC(O)[Pt] 90.03
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.59 51.38 25.22 35.14 42.89 45.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(269) SX(269) O=C([Pt])OOC(O)[Pt] 90.03
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.29 63.30 25.89 35.48 50.29 55.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(270) SX(270) COC(O[Pt])C(=O)O[Pt] 104.06
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.55 63.69 24.30 33.47 50.12 56.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(271) SX(271) COC(O[Pt])OC(=O)[Pt] 104.06
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.77 58.93 27.34 38.11 51.22 56.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(272) SX(272) COC([Pt])OC(=O)O[Pt] 104.06
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.92 58.85 30.15 42.59 55.47 59.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(273) SX(273) COC([Pt])OOC(=O)[Pt] 104.06
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.37 15.32 9.68 11.85 14.79 16.22
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 HCOX(274) HCOX(274) O=C[Pt].[Pt] 29.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.20 10.07 8.09 9.13 9.92 10.61
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 HOX2(275) HOX2(275) O[Pt].[Pt] 17.01
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.43 27.26 12.55 16.02 19.83 21.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(276) SX(276) O=CO[Pt].[Pt] 45.02
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.80 27.52 10.84 15.30 19.99 21.72
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 HOCOX(277) HOCOX(277) O=C(O)[Pt].[Pt] 45.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.77 30.64 13.56 17.38 20.74 21.90
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X2(278) CO3X2(278) O=C(O[Pt])O[Pt] 60.01
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.51 34.33 13.06 17.18 21.37 22.80
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X2(279) CO3X2(279) O=C([Pt])OO[Pt] 60.01
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.73 18.33 12.52 13.97 15.56 16.34
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 HO2X(280) HO2X(280) OO[Pt].[Pt] 33.01
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.26 20.30 18.92 23.27 25.79 27.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(281) SX(281) OOC(=[Pt])O[Pt] 61.02
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.24 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(282) SX(282) O=C(O)O[Pt].[Pt] 61.02
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.94 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(283) SX(283) O=C([Pt])OO.[Pt] 61.02
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.14 28.92 20.06 28.78 30.31 31.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsOs) +
missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(284) SX(284) O=C([Pt])C(=O)O[Pt] 72.02
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.44 42.44 17.34 21.52 25.48 26.72
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(285) SX(285) O=C([Pt])OC(=O)[Pt] 72.02
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.87 14.44 17.23 18.22 20.83 21.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(OJC=O) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(286) SX(286) O=C(O[Pt])OC#[Pt] 72.02
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.96 40.14 16.43 20.90 26.40 27.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(287) SX(287) O=C([Pt])OOC#[Pt] 72.02
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.29 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(288) SX(288) O=CC(=O)[Pt].[Pt] 57.03
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.41 35.25 18.84 24.93 30.51 31.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(289) SX(289) O=C(O[Pt])OC=[Pt] 73.03
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.72 32.22 18.96 27.78 33.97 35.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(290) SX(290) O=C([Pt])OOC=[Pt] 73.03
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.53 31.66 18.24 23.85 29.18 30.93
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(291) SX(291) O=COC(=[Pt])O[Pt] 73.03
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.99 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(292) SX(292) O=CC(=O)O[Pt].[Pt] 73.03
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.20 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(293) SX(293) O=COC(=O)[Pt].[Pt] 73.03
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.76 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(294) SX(294) O=COO[Pt].[Pt] 61.02
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.88 30.56 21.22 33.45 42.16 44.41
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(295) SX(295) O=COOC(=[Pt])O[Pt] 89.03
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.46 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(296) SX(296) O=COC(=O)O[Pt].[Pt] 89.03
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.56 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(297) SX(297) O=COOC(=O)[Pt].[Pt] 89.03
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.01 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(298) SX(298) O=C(O)C(=O)[Pt].[Pt] 73.03
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.93 36.15 21.28 31.76 35.89 37.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(299) SX(299) O=C(O[Pt])OC(O)=[Pt] 89.03
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.09 36.07 24.10 36.23 40.21 41.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(300) SX(300) O=C([Pt])OOC(O)=[Pt] 89.03
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.64 37.38 22.87 30.28 35.08 36.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(301) SX(301) O=C(O)OC(=[Pt])O[Pt] 89.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.32 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(302) SX(302) O=C(O)C(=O)O[Pt].[Pt] 89.03
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.32 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(303) SX(303) O=C(O)OC(=O)[Pt].[Pt] 89.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.67 33.60 16.61 23.49 29.87 32.16
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(304) SX(304) O=C([Pt])CO[Pt] 58.04
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.59 29.83 11.85 15.14 23.74 26.33
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(305) SX(305) [Pt]OCO[Pt] 46.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.16 29.25 17.72 23.68 29.01 30.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(306) SX(306) O=C([Pt])OC[Pt] 58.04
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.00 29.76 10.95 14.74 20.37 23.71
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(307) SX(307) [Pt]COO[Pt] 46.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.62 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(308) SX(308) COC(=O)[Pt].[Pt] 59.04
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.25 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(309) SX(309) COO[Pt].[Pt] 47.03
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.95 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(310) SX(310) CC(=O)O[Pt].[Pt] 59.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.69 28.55 21.39 31.48 41.52 45.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(311) SX(311) COOC(=[Pt])O[Pt] 75.04
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.43 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(312) SX(312) COC(=O)O[Pt].[Pt] 75.04
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.37 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(313) SX(313) COOC(=O)[Pt].[Pt] 75.04
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.54 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(314) SX(314) O=C([Pt])OCO.[Pt] 75.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.05 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(315) SX(315) OCOO[Pt].[Pt] 63.03
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.07 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(316) SX(316) O=C(CO)O[Pt].[Pt] 75.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.05 34.58 26.53 39.93 47.75 50.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(317) SX(317) OCOOC(=[Pt])O[Pt] 91.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.79 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(318) SX(318) O=C(O[Pt])OCO.[Pt] 91.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.73 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(319) SX(319) O=C([Pt])OOCO.[Pt] 91.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.14 28.92 20.06 28.78 30.31 31.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsOs) +
missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(320) SX(320) O=C([Pt])C(=O)O[Pt].[Pt] 72.02
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.77 30.64 13.56 17.38 20.74 21.90
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X3(321) CO3X3(321) O=C(O[Pt])O[Pt].[Pt] 60.01
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.44 42.44 17.34 21.52 25.48 26.72
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(322) SX(322) O=C([Pt])OC(=O)[Pt].[Pt] 72.02
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.51 34.33 13.06 17.18 21.37 22.80
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X3(323) CO3X3(323) O=C([Pt])OO[Pt].[Pt] 60.01
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.43 43.07 17.85 20.50 31.66 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(OCOJ) + radical(Cs_P) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(324) SX(324) O=C(O[Pt])OC(=[Pt])O[Pt] 88.02
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.93 33.04 23.57 33.17 37.94 37.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(CH2_triplet) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(325) SX(325) O=C([Pt])OOC(=[Pt])O[Pt] 88.02
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.48 50.62 19.37 24.91 29.66 30.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(326) SX(326) O=C([Pt])OC(=O)O[Pt].[Pt] 88.02
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.79 42.73 20.33 31.12 38.45 40.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(327) SX(327) O=C([Pt])OOC(=O)[Pt].[Pt] 88.02
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.03 48.35 21.63 26.51 30.66 30.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(328) SX(328) O=C(O[Pt])C(=O)O[Pt].[Pt] 88.02
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.24 2.85 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (1.00C) from Pt111
 C(T)X(329) C(T)X(329) [Pt]C#[Pt] 12.01
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.09 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(330) SX(330) [Pt]OCOC#[Pt] 58.04
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.96 40.81 16.89 21.31 26.95 28.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CsJO) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(331) SX(331) [Pt]COOC#[Pt] 58.04
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.76 24.15 20.61 23.26 30.48 31.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(OCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(332) SX(332) OC(O[Pt])OC#[Pt] 74.04
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.58 49.36 21.04 26.05 31.28 33.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(333) SX(333) OC([Pt])OOC#[Pt] 74.04
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.43 31.62 25.52 30.74 42.98 46.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(334) SX(334) COC(O[Pt])OC#[Pt] 88.06
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.91 56.83 25.96 33.53 43.78 47.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(335) SX(335) COC([Pt])OOC#[Pt] 88.06
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.72 3.64 5.17 7.49 9.44 10.72
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 CHX(336) CHX(336) C#[Pt].[Pt] 13.02
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.79 12.61 9.87 12.33 15.57 16.91
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(337) CHOX2(337) OC#[Pt].[Pt] 29.02
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.65 10.06 8.80 10.04 12.20 12.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 CO2X2(338) CO2X2(338) [Pt]OOC#[Pt] 44.01
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.10 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(339) SX(339) OOC#[Pt].[Pt] 45.02
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.09 10.22 11.80 14.91 17.31 18.20
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(R*bidentate) Binding energy
corrected by LSR (1.00C) from Pt111
 C2OX2(340) C2OX2(340) O=C([Pt])C#[Pt] 40.02
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.68 41.64 10.69 14.27 21.39 22.45
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(341) SX(341) O=C([Pt])C(=[Pt])O[Pt] 56.02
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.20 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(342) SX(342) O=C([Pt])OC#[Pt] 56.02
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.51 41.67 14.35 15.38 18.75 19.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.50C) from
Pt111
 SX(343) SX(343) [Pt]#COOC#[Pt] 56.02
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.82 29.05 13.19 17.52 21.19 22.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(344) SX(344) O=C(C#[Pt])O[Pt] 56.02
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.21 21.07 11.44 15.49 19.19 20.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdOsH) + group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(345) SX(345) O=CC#[Pt].[Pt] 41.03
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.22 21.27 14.88 19.95 25.15 27.36
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(346) SX(346) O=CC(=[Pt])O[Pt] 57.03
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.15 40.17 15.51 18.76 22.65 23.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(347) SX(347) [Pt]=COOC#[Pt] 57.03
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.67 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(348) SX(348) O=COC#[Pt].[Pt] 57.03
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.72 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(349) SX(349) O=COOC#[Pt].[Pt] 73.03
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.10 28.26 15.67 20.98 24.52 25.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(350) SX(350) O=C(O)C#[Pt].[Pt] 57.03
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.94 28.12 18.46 25.06 31.30 33.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(351) SX(351) O=C(O)C(=[Pt])O[Pt] 73.03
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.79 44.02 20.66 27.14 28.97 29.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(352) SX(352) OC(=[Pt])OOC#[Pt] 73.03
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.18 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(353) SX(353) O=C(O)OC#[Pt].[Pt] 73.03
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.94 32.15 11.42 15.14 21.67 24.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(354) SX(354) [Pt]OCC#[Pt] 42.04
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.46 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(355) SX(355) [Pt]COC#[Pt] 42.04
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.60 17.82 13.10 18.91 26.36 30.06
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(356) SX(356) CC(=[Pt])O[Pt] 43.04
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.83 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(357) SX(357) COC#[Pt].[Pt] 43.04
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.94 24.58 16.25 23.04 31.91 35.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(358) SX(358) COC(=[Pt])O[Pt] 59.04
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.36 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(359) SX(359) COOC#[Pt].[Pt] 59.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.47 23.94 17.82 26.44 33.80 36.51
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(360) SX(360) OCC(=[Pt])O[Pt] 59.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.34 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(361) SX(361) OCOC#[Pt].[Pt] 59.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.86 27.85 21.67 32.07 39.25 42.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(362) SX(362) OCOC(=[Pt])O[Pt] 75.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.72 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(363) SX(363) OCOOC#[Pt].[Pt] 75.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.82 29.05 13.19 17.52 21.19 22.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(364) SX(364) O=C(C#[Pt])O[Pt].[Pt] 56.02
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.20 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(365) SX(365) O=C([Pt])OC#[Pt].[Pt] 56.02
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.65 10.06 8.80 10.04 12.20 12.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 CO2X3(366) CO2X3(366) [Pt].[Pt]OOC#[Pt] 44.01
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.36 32.55 18.84 24.70 27.95 29.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(367) SX(367) O=C(O[Pt])C(=[Pt])O[Pt] 72.02
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.12 24.94 18.72 25.31 29.43 29.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(368) SX(368) O=C([Pt])OC(=[Pt])O[Pt] 72.02
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
182.80 38.29 20.77 24.98 27.51 26.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(369) SX(369) [Pt]OC(=[Pt])OOC#[Pt] 72.02
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.96 40.14 16.43 20.90 26.40 27.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(370) SX(370) O=C([Pt])OOC#[Pt].[Pt] 72.02
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.87 14.44 17.23 18.22 20.83 21.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(OJC=O) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(371) SX(371) O=C(O[Pt])OC#[Pt].[Pt] 72.02
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
233.55 24.50 14.01 15.40 16.56 16.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(372) C2OX3(372) [Pt]OC(=[Pt])C#[Pt] 40.02
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
197.90 28.69 14.59 14.65 15.79 15.41
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.50C) from Pt111
 C2OX3(373) C2OX3(373) [Pt].[Pt]#COC#[Pt] 40.02
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
202.11 33.42 18.22 20.14 22.22 21.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (1.00C+1.00O) from Pt111
 SX(374) SX(374) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
92.86 20.29 15.39 19.76 22.15 22.54
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOCH3) +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(375) SX(375) [Pt]OC(=[Pt])OC#[Pt] 56.02
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.51 41.67 14.35 15.38 18.75 19.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.50C) from
Pt111
 SX(376) SX(376) [Pt].[Pt]#COOC#[Pt] 56.02
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.92 21.15 8.97 11.57 14.34 15.67
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(377) CHOX2(377) OC([Pt])=[Pt] 29.02
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.25 7.34 6.78 8.36 10.58 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*(=R)) Binding energy corrected by LSR (0.50C)
from Pt111
 COX2(378) COX2(378) O=C=[Pt].[Pt] 28.01
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.33 10.98 6.67 8.19 10.24 11.34
Gas phase thermo from Thermo library: primaryThermoLibrary + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHX2(379) CHX2(379) [Pt]C=[Pt] 13.02
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.63 32.55 19.30 26.20 33.49 35.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(380) SX(380) [Pt]OCOC=[Pt] 59.04
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.73 29.16 17.74 25.18 32.25 35.31
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(381) SX(381) [Pt]COOC=[Pt] 59.04
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.95 47.53 21.66 25.79 35.77 38.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(382) SX(382) OC(O[Pt])OC=[Pt] 75.04
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.48 40.87 23.85 31.79 38.41 40.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(383) SX(383) OC([Pt])OOC=[Pt] 75.04
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.28 55.01 26.58 33.28 48.27 52.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(384) SX(384) COC(O[Pt])OC=[Pt] 89.07
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.14 48.34 28.80 39.23 51.08 55.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(385) SX(385) COC([Pt])OOC=[Pt] 89.07
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.33 3.94 7.21 10.22 13.31 15.26
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 CH2X2(386) CH2X2(386) C=[Pt].[Pt] 14.03
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.24 18.57 11.77 15.08 18.59 20.43
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(387) SX(387) OC=[Pt].[Pt] 30.03
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.02 21.41 12.12 12.25 20.56 21.78
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+1.00O) from Pt111
 SX(388) SX(388) [Pt]OC([Pt])O[Pt] 45.02
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.21 20.95 10.02 13.31 15.96 17.75
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(389) SX(389) [Pt]OOC=[Pt] 45.02
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.68 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(390) SX(390) OOC=[Pt].[Pt] 46.03
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.16 17.39 13.45 17.23 20.56 22.10
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C) from Pt111
 HCCOX(391) HCCOX(391) O=C([Pt])C=[Pt] 41.03
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.50 29.07 16.57 22.82 27.76 29.26
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(392) SX(392) O=C([Pt])C([Pt])O[Pt] 57.03
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.20 30.43 17.22 21.77 25.34 26.03
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(393) SX(393) O=C([Pt])OC=[Pt] 57.03
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.97 33.30 14.96 19.25 24.22 26.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(394) SX(394) O=C=CO[Pt].[Pt] 57.03
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.84 28.62 11.65 17.64 26.01 28.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(395) SX(395) O=C(C=[Pt])O[Pt] 57.03
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.24 20.05 11.98 18.14 23.84 26.33
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(396) SX(396) O=CC=[Pt].[Pt] 42.04
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.19 23.07 16.49 23.14 30.05 32.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(397) SX(397) O=CC([Pt])O[Pt] 58.04
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.37 30.43 17.79 23.87 28.16 29.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(398) SX(398) [Pt]=COOC=[Pt] 58.04
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.43 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(399) SX(399) O=COC=[Pt].[Pt] 58.04
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.29 31.31 17.68 24.65 32.42 34.98
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(400) SX(400) O=COC([Pt])O[Pt] 74.04
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.49 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(401) SX(401) O=COOC=[Pt].[Pt] 74.04
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.39 27.72 13.60 21.04 29.28 32.65
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(402) SX(402) O=C(O)C=[Pt].[Pt] 58.04
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.70 31.46 20.20 27.63 35.96 38.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(403) SX(403) O=C(O)C([Pt])O[Pt] 74.04
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.84 35.53 23.46 32.94 36.04 36.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(404) SX(404) OC(=[Pt])OOC=[Pt] 74.04
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.25 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(405) SX(405) O=C(O)OC=[Pt].[Pt] 74.04
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.99 27.16 11.74 17.74 26.63 30.68
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(406) SX(406) [Pt]OCC=[Pt] 43.04
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.78 27.52 16.91 21.98 27.22 29.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(407) SX(407) [Pt]COC=[Pt] 43.04
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.86 21.51 15.02 21.68 30.60 35.00
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(408) SX(408) CC([Pt])O[Pt] 44.05
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.25 25.94 17.06 22.81 30.41 33.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(409) SX(409) COC=[Pt].[Pt] 44.05
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.86 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(410) SX(410) COOC=[Pt].[Pt] 60.05
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.31 27.27 19.68 29.29 37.96 41.41
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(411) SX(411) OCC([Pt])O[Pt] 60.05
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.27 32.36 22.00 30.84 36.54 39.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(412) SX(412) OCOC=[Pt].[Pt] 60.05
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.63 28.88 21.12 32.88 42.47 46.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(413) SX(413) OCOC([Pt])O[Pt] 76.05
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.66 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(414) SX(414) OCOOC=[Pt].[Pt] 76.05
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.84 28.62 11.65 17.64 26.01 28.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(415) SX(415) O=C(C=[Pt])O[Pt].[Pt] 57.03
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.20 30.43 17.22 21.77 25.34 26.03
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(416) SX(416) O=C([Pt])OC=[Pt].[Pt] 57.03
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.21 20.95 10.02 13.31 15.96 17.75
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(417) SX(417) [Pt].[Pt]OOC=[Pt] 45.02
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.52 30.61 21.39 29.17 33.07 34.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(418) SX(418) O=C(O[Pt])C([Pt])O[Pt] 73.03
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.24 31.65 19.09 24.23 31.70 33.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(419) SX(419) O=C([Pt])OC([Pt])O[Pt] 73.03
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
165.85 32.50 22.94 29.87 33.80 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(420) SX(420) [Pt]OC(=[Pt])OOC=[Pt] 73.03
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.72 32.22 18.96 27.78 33.97 35.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(421) SX(421) O=C([Pt])OOC=[Pt].[Pt] 73.03
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.41 35.25 18.84 24.93 30.51 31.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(422) SX(422) O=C(O[Pt])OC=[Pt].[Pt] 73.03
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
193.36 26.67 14.28 17.60 21.12 21.83
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(423) SX(423) [Pt]OC(=[Pt])C=[Pt] 41.03
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
202.66 31.59 15.92 17.72 20.53 21.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(CCsJOH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(424) SX(424) [Pt]OC([Pt])C#[Pt] 41.03
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
159.33 -39.06 14.11 15.67 13.74 10.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.25C) from Pt111
 SX(425) SX(425) [Pt].[Pt]=COC#[Pt] 41.03
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 37.45 19.11 21.56 25.72 26.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+1.00O) from Pt111
 SX(426) SX(426) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.09 24.65 18.53 24.03 26.68 26.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(427) SX(427) [Pt]OC(=[Pt])OC=[Pt] 57.03
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.23 19.57 14.89 20.66 26.64 28.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJ3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(428) SX(428) [Pt]OC([Pt])OC#[Pt] 57.03
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.15 40.17 15.51 18.76 22.65 23.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(429) SX(429) [Pt].[Pt]=COOC#[Pt] 57.03
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.78 29.32 15.13 19.06 24.56 26.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(430) SX(430) [Pt]OC([Pt])C=[Pt] 42.04
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.75 25.01 16.82 20.66 23.69 24.36
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(431) SX(431) [Pt].[Pt]=COC=[Pt] 42.04
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.94 38.72 20.00 22.98 29.22 31.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(432) SX(432) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.73 29.99 18.90 22.92 28.98 30.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(433) SX(433) [Pt]OC([Pt])OC=[Pt] 58.04
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.10 36.45 13.22 20.21 29.34 31.77
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(434) SX(434) [Pt].[Pt]OC=CO[Pt] 58.04
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.37 30.43 17.79 23.87 28.16 29.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(435) SX(435) [Pt].[Pt]=COOC=[Pt] 58.04
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.24 20.05 11.98 18.14 23.84 26.33
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(436) SX(436) O=CC=[Pt] 42.04
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.39 27.72 13.60 21.04 29.28 32.65
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(437) SX(437) O=C(O)C=[Pt] 58.04
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.93 12.30 12.46 18.36 26.40 30.29
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4X(438) C2H4X(438) CC=[Pt] 28.05
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.25 25.94 17.06 22.81 30.41 33.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(439) SX(439) COC=[Pt] 44.05
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.56 26.26 13.70 21.14 29.92 34.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(440) SX(440) OCC=[Pt] 44.05
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.27 32.36 22.00 30.84 36.54 39.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(441) SX(441) OCOC=[Pt] 60.05
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.89 12.53 11.88 14.24 15.80 16.70
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(Cds_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate) Binding energy corrected by LSR (1.25C) from Pt111
 C2HX2(442) C2HX2(442) [Pt]=CC#[Pt] 25.03
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
159.33 -39.06 14.11 15.67 13.74 10.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.25C) from Pt111
 SX(443) SX(443) [Pt]=COC#[Pt] 41.03
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.34 11.39 10.50 14.71 19.02 21.02
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 SX(444) SX(444) [Pt]=CC=[Pt] 26.04
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.75 25.01 16.82 20.66 23.69 24.36
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(445) SX(445) [Pt]=COC=[Pt] 42.04

Reactions (935)

Reaction families:































check all     uncheck all

Reaction Details:




check all     uncheck all

Reaction Filter:

Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(24) + H(23) ⇔ O(25) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), OH(26); H(23), O(25); O2(24)+H(23)=O(25)+OH(26) 1.040000e+14 0.000 15.286
2. O(25) + H2(2) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(26) + H2(2) ⇔ H(23) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); H2(2), H(23); OH(26)+H2(2)=H(23)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(26) + OH(26) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); OH(26), O(25); OH(26)+OH(26)=O(25)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); H2(2), H(23); H2(2)+M=H(23)+H(23)+M 4.577e+19 -1.400 104.380 Ar(27)/0.00/ He(28)/0.00/
6. Ar(27) + H2(2) ⇔ Ar(27) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); Ar(27), Ar(27); Ar(27), H(23); Ar(27)+H2(2)=Ar(27)+H(23)+H(23) 5.840000e+18 -1.100 104.380
7. He(28) + H2(2) ⇔ He(28) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); He(28), He(28); He(28), H(23); He(28)+H2(2)=He(28)+H(23)+H(23) 5.840000e+18 -1.100 104.380
8. O(25) + O(25) ⇔ O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); O(25), O2(24); O(25)+O(25)+M=O2(24)+M 6.165e+15 -0.500 0.000 Ar(27)/0.00/ He(28)/0.00/
9. Ar(27) + O(25) + O(25) ⇔ Ar(27) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); Ar(27), Ar(27); O(25), Ar(27); Ar(27)+O(25)+O(25)=Ar(27)+O2(24) 1.886000e+13 0.000 -1.788
10. He(28) + O(25) + O(25) ⇔ He(28) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); He(28), He(28); O(25), He(28); He(28)+O(25)+O(25)=He(28)+O2(24) 1.886000e+13 0.000 -1.788
11. O(25) + H(23) ⇔ OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), OH(26); H(23), OH(26); O(25)+H(23)+M=OH(26)+M 4.714e+18 -1.000 0.000 Ar(27)/0.75/ He(28)/0.75/
12. H2O(5) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(23); H2O(5), OH(26); H2O(5)+M=H(23)+OH(26)+M 6.064e+27 -3.322 120.790 O2(24)/1.50/ He(28)/1.10/
13. H2O(5) + H2O(5) ⇔ H(23) + OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(23); H2O(5), OH(26); H2O(5)+H2O(5)=H(23)+OH(26)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(24) + H(23) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), HO2(29); H(23), HO2(29); O2(24)+H(23)(+M)=HO2(29)(+M) 4.651e+12 0.440 0.000 O2(24)/1.10/ He(28)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(23) + HO2(29) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); H(23), H2(2); H(23)+HO2(29)=O2(24)+H2(2) 2.750000e+06 2.090 -1.451
16. H(23) + HO2(29) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), OH(26); H(23), OH(26); H(23)+HO2(29)=OH(26)+OH(26) 7.079000e+13 0.000 0.295
17. O(25) + HO2(29) ⇔ O2(24) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); O(25), OH(26); O(25)+HO2(29)=O2(24)+OH(26) 2.850000e+10 1.000 -0.724
18. OH(26) + HO2(29) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); OH(26), H2O(5); OH(26)+HO2(29)=O2(24)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(29) + HO2(29) ⇔ O2(24) + H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(30) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), OH(26); H2O2(30), OH(26); H2O2(30)(+M)=OH(26)+OH(26)(+M) 2.000e+12 0.900 48.749 O2(24)/1.20/ H2O2(30)/7.70/ He(28)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(23) + H2O2(30) ⇔ OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), H2O(5); H(23), OH(26); H(23)+H2O2(30)=OH(26)+H2O(5) 2.410000e+13 0.000 3.970
22. H(23) + H2O2(30) ⇔ HO2(29) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); H(23), H2(2); H(23)+H2O2(30)=HO2(29)+H2(2) 4.820000e+13 0.000 7.950
23. O(25) + H2O2(30) ⇔ OH(26) + HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); O(25), OH(26); O(25)+H2O2(30)=OH(26)+HO2(29) 9.550000e+06 2.000 3.970
24. OH(26) + H2O2(30) ⇔ HO2(29) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(23) + HO2(29) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), H2O(5); H(23), O(25); H(23)+HO2(29)=O(25)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(23) + HO2(29) ⇔ H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(23), H2O2(30); HO2(29), H2O2(30); H(23)+HO2(29)+M=H2O2(30)+M 6.000e+14 1.250 -0.270
27. OH(26) + OH(26) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), O2(24); OH(26), H2(2); OH(26)+OH(26)=O2(24)+H2(2) 2.000000e+11 0.510 50.500
28. O(25) + H2O(5) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(24); O(25), H2(2); O(25)+H2O(5)=O2(24)+H2(2) 1.070000e+10 0.970 68.700
29. O(25) + H2O2(30) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), O2(24); O(25), H2O(5); O(25)+H2O2(30)=O2(24)+H2O(5) 8.430000e+11 0.000 3.970
30. O(25) + OH(26) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), HO2(29); OH(26), HO2(29); O(25)+OH(26)+M=HO2(29)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(24) ⇔ O*(11) + O*(11) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -103.98
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -91.36
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(24), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(24)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(31) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 33.37
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 34.64
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CX(31); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(31) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(31) ⇔ H*(10) + CO*(14) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -39.01
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -38.97
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(31), CO*(14); OH*(12), H*(10); OH*(12)+CX(31)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(31) + CO2*(15) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = 11.71
G298 (kcal/mol) = 56.41
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(31); CO*(14)+CO*(14)=CX(31)+CO2*(15) 1.620000e+14 0.500 57.768
40. H(23) + HCO(33) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(33), CH2O(6); H(23), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(23)+HCO(33)=CH2O(6) 4.680000e+10 0.000 -4.530
43. CH2O2(34) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(34), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(34)=HCOOH(7) 7.796000e+11 0.486 5.464
44. OH(26) + HCO(33) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(26), HCOOH(7); HCO(33), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+HCO(33)=HCOOH(7) 7.700000e+13 0.000 0.000
45. H(23) + CHO2(35) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOH(7); CHO2(35), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+CHO2(35)=HCOOH(7) 5.610300e+12 0.315 0.000
46. H(23) + HOCO(36) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(36), HCOOH(7); H(23), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+HOCO(36)=HCOOH(7) 9.102870e+19 -2.744 0.000
47. H2O(5) + CH2(S)(37) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(37), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(37)=CH3OH(8) 1.437638e+11 0.444 -1.216
48. OH(26) + CH3(38) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(26), CH3OH(8); CH3(38), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(26)+CH3(38)=CH3OH(8) 6.030000e+13 0.000 0.000
49. H(23) + CH3O(39) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(23), CH3OH(8); CH3O(39), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3O(39)=CH3OH(8) 2.805150e+12 0.315 0.000
50. H(23) + CH2OH(40) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(40), CH3OH(8); H(23), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH2OH(40)=CH3OH(8) 7.882130e+12 0.315 0.000
52. CH2(S)(37) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(37), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(37)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
53. CO2(4) + CH4(41) ⇔ HCOOCH3(9) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 34.05
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(4), HCOOCH3(9); CH4(41), HCOOCH3(9); ! Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4(41)=HCOOCH3(9) 3.624000e+04 2.830 79.200
54. C2H4O2(42) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(42), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(42)=HCOOCH3(9) 1.487400e+09 1.045 15.153
55. C2H4O2(43) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(43), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(43)=HCOOCH3(9) 5.142224e+08 0.311 5.969
56. CHO2(35) + CH3(38) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(35), HCOOCH3(9); CH3(38), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(35)+CH3(38)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
57. HCO(33) + CH3O(39) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(33), HCOOCH3(9); CH3O(39), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(33)+CH3O(39)=HCOOCH3(9) 1.064770e+11 0.348 0.000
58. H(23) + C2H3O2(44) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(44), HCOOCH3(9); H(23), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H3O2(44)=HCOOCH3(9) 7.882130e+12 0.315 0.000
59. H(23) + CH3OCO(45) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOCH3(9); CH3OCO(45), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3OCO(45)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
60. X(1) + H(23) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.21
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -44.34
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(23), H*(10); X(1), H*(10); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H(23)=H*(10) 8.500e-01 0.000 0.000 STICK
61. X(1) + OH(26) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -55.32
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -44.83
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(26), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(26)=OH*(12) 8.500e-01 0.000 0.000 STICK
64. X(1) + HCO(33) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -61.01
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -50.46
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(33), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(33)=HCO*(16) 8.500e-01 0.000 0.000 STICK
65. X(1) + CHO2(35) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.07
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -33.97
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(35), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(35)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
68. X(1) + HOCO(36) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.00
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -29.25
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(36), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(36)=COOH*(18) 8.500e-01 0.000 0.000 STICK
71. X(1) + CH3O(39) ⇔ CH3O*(20) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.13
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -40.73
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(39), CH3O*(20); X(1), CH3O*(20); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(39)=CH3O*(20) 8.500e-01 0.000 0.000 STICK
73. CH3O*(20) ⇔ CH3OX(46) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.4+10.4+10.9
SurfaceArrhenius(A=(3.33867e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = -18.31
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -18.38
! Template reaction: Surface_Migration ! Flux pairs: CH3O*(20), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration CH3O*(20)=CH3OX(46) 3.338668e+12 0.000 14.465
74. X(1) + HOCH2O(47) ⇔ CH3O2*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.07
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -33.97
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(47), CH3O2*(21); X(1), CH3O2*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(47)=CH3O2*(21) 8.500e-01 0.000 0.000 STICK
77. CH3O2*(21) ⇔ CH3O2X(48) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-1.5+3.0+5.3
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(259.016,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 258.3 to 259.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 62.05
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(21), CH3O2X(48); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 258.3 to 259.0 kJ/mol to match endothermicity of reaction. CH3O2*(21)=CH3O2X(48) 1.112889e+12 0.000 61.906
78. CH3O2*(21) ⇔ CH3O2X(49) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.2+10.2+10.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = -1.41
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = -2.50
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(21), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(21)=CH3O2X(49) 2.225779e+12 0.000 14.465
83. X(1) + X(1) + CH2O(6) ⇔ CH2OX2(52) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -21.08
S298 (cal/mol*K) = -40.04
G298 (kcal/mol) = -9.15
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), CH2OX2(52); X(1), CH2OX2(52); CH2O(6), CH2OX2(52); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+CH2O(6)=CH2OX2(52) 1.000e-01 0.000 0.000 STICK
85. X(1) + X(1) + HCOOH(7) ⇔ SX(53) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -39.96
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -26.28
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(53); X(1), SX(53); HCOOH(7), SX(53); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOH(7)=SX(53) 1.000e-01 0.000 0.000 STICK
89. X(1) + HCOOH(7) ⇔ CH2O2X(54) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 3.90
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH2O2X(54); HCOOH(7), CH2O2X(54); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HCOOH(7)=CH2O2X(54) 1.000e-12 0.000 0.000 STICK
90. X(1) + X(1) + CH3OH(8) ⇔ OH*(12) + CH3X(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = 3.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), OH*(12); CH3OH(8), CH3X(55); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OH(8)=OH*(12)+CH3X(55) 1.600e-02 0.000 0.000 STICK
92. X(1) + X(1) + CH3OH(8) ⇔ H*(10) + CH3OX(46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.45
S298 (cal/mol*K) = -39.93
G298 (kcal/mol) = -5.55
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), CH3OX(46); CH3OH(8), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OH(8)=H*(10)+CH3OX(46) 4.800e-02 0.000 0.000 STICK
93. X(1) + X(1) + HCOOCH3(9) ⇔ SX(56) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -39.96
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -26.28
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(56); X(1), SX(56); HCOOCH3(9), SX(56); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(56) 1.000e-01 0.000 0.000 STICK
94. X(1) + X(1) + HCOOCH3(9) ⇔ HCOO*(17) + CH3X(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(7.94738,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 7.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.86
S298 (cal/mol*K) = -27.94
G298 (kcal/mol) = 11.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), HCOO*(17); HCOOCH3(9), CH3X(55); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 7.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=HCOO*(17)+CH3X(55) 1.600e-02 0.000 1.899 STICK
96. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(23.4264,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 23.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.26
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 17.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(57); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 23.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(57) 4.800e-02 0.000 5.599 STICK
97. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(58) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(36.4611,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 36.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.87
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 17.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(58); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 36.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(58) 1.600e-02 0.000 8.714 STICK
98. X(1) + HCOOCH3(9) ⇔ SX(59) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(59); HCOOCH3(9), SX(59); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(59) 1.000e-12 0.000 3.652 STICK
111. X(1) + COOH*(18) ⇔ HOCOX(62) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.4+16.9+17.1+17.3
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(7.02498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 1.68
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = 5.61
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOX(62); COOH*(18), HOCOX(62); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOX(62) 4.270000e+19 0.549 1.679
112. X(1) + CH2O*(19) ⇔ O*(11) + CH2X(63) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.0+13.4+14.0
SurfaceArrhenius(A=(4.64e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = -0.42
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(19), O*(11); CH2O*(19), CH2X(63); ! Estimated using an average for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(19)=O*(11)+CH2X(63) 4.640000e+23 -1.000 21.343
115. X(1) + CH2O*(19) ⇔ CH2OX2(52) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -8.59
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = -2.46
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), CH2OX2(52); CH2O*(19), CH2OX2(52); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+CH2O*(19)=CH2OX2(52) 2.000000e+19 0.000 0.000
117. X(1) + CH3O*(20) ⇔ O*(11) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = -13.31
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O*(20), O*(11); CH3O*(20), CH3X(55); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CH3O*(20)=O*(11)+CH3X(55) 2.250000e+20 0.188 7.075
119. H*(10) + CH2O2X(54) ⇔ X(1) + CH3O2*(21) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.91
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = 10.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2O2X(54), CH3O2*(21); H*(10), CH3O2*(21); ! Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+CH2O2X(54)=X(1)+CH3O2*(21) 3.125000e+24 -0.475 28.011
120. X(1) + CH3O2*(21) ⇔ O*(11) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.95
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -29.72
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2*(21), O*(11); CH3O2*(21), CH3OX(46); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CH3O2*(21)=O*(11)+CH3OX(46) 2.250000e+20 0.188 7.075
121. X(1) + CH3OH*(22) ⇔ OH*(12) + CH3X(55) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.16
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 5.86
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(22), OH*(12); CH3OH*(22), CH3X(55); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(22)=OH*(12)+CH3X(55) 5.996619e+21 0.000 18.140
123. X(1) + CH3OH*(22) ⇔ H*(10) + CH3OX(46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+17,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.75
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = -3.53
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(22), CH3OX(46); CH3OH*(22), H*(10); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(22)=H*(10)+CH3OX(46) 1.155000e+21 0.087 13.337 DUPLICATE
124. X(1) + CH3OH*(22) ⇔ H*(10) + CH3OX(46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+14.0+15.3+16.0
SurfaceArrhenius(A=(8.99493e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.75
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = -3.53
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(22), H*(10); CH3OH*(22), CH3OX(46); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(22)=H*(10)+CH3OX(46) 8.994928e+21 0.000 18.140 DUPLICATE
126. H(23) + HCO(33) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(23), H2(2); HCO(33), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(23)+HCO(33)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
129. H(23) + HOCO(36) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); HOCO(36), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(23)+HOCO(36)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
130. H(23) + CHO2(35) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(23)+CHO2(35)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
131. H(23) + CH2OH(40) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH2OH(40), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(23)+CH2OH(40)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
132. H(23) + CH3O(39) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(23)+CH3O(39)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
133. H(23) + CH3O2(64) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH3O2(64), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+CH3O2(64)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
134. H(23) + HOCH2O(47) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+HOCH2O(47)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
135. H(23) + C2H5O2(65) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); C2H5O2(65), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+C2H5O2(65)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
136. H(23) + C2H5O2(66) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+C2H5O2(66)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
137. OH(26) + HCO(33) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(26), H2O(5); HCO(33), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(26)+HCO(33)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
138. HCO(33) + HCO(33) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(33), CH2O(6); HCO(33), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(33)+HCO(33)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
139. CO(3) + HCOOH(7) ⇔ C2H2O3(67) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(67); CO(3), C2H2O3(67); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(67) 1.270000e-01 3.700 53.360
140. HCO(33) + CHO2(35) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(35), HCOOH(7); HCO(33), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(33)+CHO2(35)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
141. HCO(33) + HOCO(36) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(33)+HOCO(36)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
142. C2H2O3(68) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(68), CO(3); C2H2O3(68), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(68)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
143. C2H2O3(69) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(69), CO(3); C2H2O3(69), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(69)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
144. CO(3) + CH3OH(8) ⇔ C2H4O2(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(70); CO(3), C2H4O2(70); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(70) 2.742000e+05 2.530 85.500
145. HCO(33) + CH3O(39) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(39), CH3OH(8); HCO(33), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(33)+CH3O(39)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
146. HCO(33) + CH2OH(40) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(33)+CH2OH(40)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
147. CO(3) + HCOOCH3(9) ⇔ C3H4O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(71); CO(3), C3H4O3(71); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(71) 2.742000e+05 2.530 85.500
148. HCO(33) + C2H3O2(44) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(44), HCOOCH3(9); HCO(33), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(33)+C2H3O2(44)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
149. HCO(33) + CH3OCO(45) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(33)+CH3OCO(45)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
150. C2O4(72) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(72), CO2(4); C2O4(72), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(72)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
151. C2O4(73) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(73), CO2(4); C2O4(73), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(73)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
152. C2O4(74) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(74), CO2(4); C2O4(74), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(74)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
153. OH(26) + HOCO(36) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); HOCO(36), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(26)+HOCO(36)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
154. OH(26) + CHO2(35) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(26)+CHO2(35)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
155. C2H2O3(75) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(75), CH2O(6); C2H2O3(75), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(75)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
156. C2H2O3(76) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(76), CH2O(6); C2H2O3(76), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(76)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
157. C2H2O3(77) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(77), CH2O(6); C2H2O3(77), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(77)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
158. C2H2O3(78) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(78), CH2O(6); C2H2O3(78), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(78)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
159. HCO(33) + HOCO(36) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(33), CH2O(6); HOCO(36), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(33)+HOCO(36)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
160. HCO(33) + CHO2(35) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(33)+CHO2(35)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
161. C2H2O4(79) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(79), HCOOH(7); C2H2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(79)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
162. C2H2O4(80) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(80), HCOOH(7); C2H2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(80)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
163. C2H2O4(81) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(81), HCOOH(7); C2H2O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(81)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
164. C2H2O4(82) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(82), HCOOH(7); C2H2O4(82), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(82)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
165. HOCO(36) + HOCO(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), HCOOH(7); HOCO(36), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(36)+HOCO(36)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
166. HOCO(36) + CHO2(35) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(36)+CHO2(35)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
167. HOCO(36) + CHO2(35) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(36)+CHO2(35)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
168. CHO2(35) + CHO2(35) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+CHO2(35)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
169. C2H2O4(83) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(83), CO2(4); C2H2O4(83), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(83)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
170. C2H2O4(84) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(84), CO2(4); C2H2O4(84), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(84)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
171. CO2(4) + CH3OH(8) ⇔ C2H4O3(85) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(85); CO2(4), C2H4O3(85); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(85) 6.540000e+04 2.560 76.600
172. CO2(4) + CH3OH(8) ⇔ C2H4O3(86) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(86); CO2(4), C2H4O3(86); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(86) 6.540000e+04 2.560 76.600
173. HOCO(36) + CH2OH(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); HOCO(36), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+CH2OH(40)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
174. HOCO(36) + CH3O(39) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+CH3O(39)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
175. CHO2(35) + CH2OH(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+CH2OH(40)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
176. CHO2(35) + CH3O(39) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+CH3O(39)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
177. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(87) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(87); CO2(4), C3H4O4(87); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(87) 6.540000e+04 2.560 76.600
178. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(88) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(88); CO2(4), C3H4O4(88); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(88) 6.540000e+04 2.560 76.600
179. C3H4O4(89) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(89), HCOOCH3(9); C3H4O4(89), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(89)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
180. C3H4O4(90) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(90), HCOOCH3(9); C3H4O4(90), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(90)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
181. C3H4O4(91) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(91), HCOOCH3(9); C3H4O4(91), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(91)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
182. C3H4O4(92) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(92), HCOOCH3(9); C3H4O4(92), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(92)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
183. HOCO(36) + C2H3O2(44) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(44), HCOOCH3(9); HOCO(36), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+C2H3O2(44)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
184. HOCO(36) + CH3OCO(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(36)+CH3OCO(45)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
185. CHO2(35) + C2H3O2(44) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+C2H3O2(44)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
186. CHO2(35) + CH3OCO(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(35)+CH3OCO(45)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
187. OH*(12) + CO2(4) ⇔ CHO3X(93) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(93); OH*(12), CHO3X(93); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(93) 1.000e-01 0.000 17.462 STICK
188. OH*(12) + CO2(4) ⇔ CHO3X(94) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(332.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 79.43
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 87.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(94); OH*(12), CHO3X(94); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(94) 1.000e-01 0.000 79.435 STICK
189. CO2(4) + HCO*(16) ⇔ C2HO3X(95) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(217.229,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.92
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 59.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(95); HCO*(16), C2HO3X(95); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=C2HO3X(95) 1.000e-01 0.000 51.919 STICK
190. CO2(4) + HCO*(16) ⇔ C2HO3X(96) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(96); HCO*(16), C2HO3X(96); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=C2HO3X(96) 1.000e-01 0.000 40.987 STICK
191. CO2(4) + HCOO*(17) ⇔ C2HO4X(97) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = 22.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(97); HCOO*(17), C2HO4X(97); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCOO*(17)=C2HO4X(97) 1.000e-01 0.000 17.462 STICK
192. CO2(4) + HCOO*(17) ⇔ C2HO4X(98) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(127.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 120.5 to 127.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.79
S298 (cal/mol*K) = -34.58
G298 (kcal/mol) = 39.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(98); HCOO*(17), C2HO4X(98); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 120.5 to 127.8 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=C2HO4X(98) 1.000e-01 0.000 30.554 STICK
193. CO2(4) + COOH*(18) ⇔ C2HO4X(99) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(95.4396,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 93.7 to 95.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.40
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 31.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(99); COOH*(18), C2HO4X(99); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 93.7 to 95.4 kJ/mol to match endothermicity of reaction. CO2(4)+COOH*(18)=C2HO4X(99) 1.000e-01 0.000 22.811 STICK
194. CO2(4) + COOH*(18) ⇔ SX(100) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 24.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(100); COOH*(18), SX(100); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(100) 1.000e-01 0.000 17.462 STICK
195. CO2(4) + CH3O*(20) ⇔ SX(101) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(101); CH3O*(20), SX(101); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(20)=SX(101) 1.000e-01 0.000 17.462 STICK
196. CO2(4) + CH3O*(20) ⇔ SX(102) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(252.065,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 250.3 to 252.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.82
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 67.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(102); CH3O*(20), SX(102); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 250.3 to 252.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(20)=SX(102) 1.000e-01 0.000 60.245 STICK
197. CO2(4) + CH3O2*(21) ⇔ SX(103) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(103); CH3O2*(21), SX(103); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(21)=SX(103) 1.000e-01 0.000 17.462 STICK
198. CO2(4) + CH3O2*(21) ⇔ SX(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(221.421,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 216.8 to 221.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.81
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 61.91
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(104); CH3O2*(21), SX(104); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 216.8 to 221.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(21)=SX(104) 1.000e-01 0.000 52.921 STICK
199. OH(26) + CH2OH(40) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH2OH(40), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(26)+CH2OH(40)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
200. OH(26) + CH3O(39) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(26)+CH3O(39)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
201. OH(26) + CH3O2(64) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH3O2(64), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+CH3O2(64)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
202. OH(26) + HOCH2O(47) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+HOCH2O(47)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
203. OH(26) + C2H5O2(65) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); C2H5O2(65), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+C2H5O2(65)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
204. OH(26) + C2H5O2(66) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+C2H5O2(66)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
205. S(105) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(105), CH2O(6); S(105), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(105)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
206. C2H4O2(42) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(42), CH2O(6); C2H4O2(42), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(42)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
207. S(106) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(106), CH2O(6); S(106), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(106)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
208. CH2O(6) + CH2O(6) ⇔ S(107) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(107); CH2O(6), S(107); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(107) 1.159500e-01 3.416 77.107
209. CH2O(6) + CH2O(6) ⇔ S(108) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(108); CH2O(6), S(108); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(108) 1.159500e-01 3.416 77.107
210. HCO(33) + CH2OH(40) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(33), CH2O(6); CH2OH(40), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(33)+CH2OH(40)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
211. HCO(33) + CH3O(39) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(33)+CH3O(39)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
212. S(109) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(109), HCOOH(7); S(109), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(109)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
213. S(110) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), HCOOH(7); S(110), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
214. S(111) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(111), HCOOH(7); S(111), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(111)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
215. S(112) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(112), HCOOH(7); S(112), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(112)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
216. CH2O(6) + HCOOH(7) ⇔ S(113) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(113); CH2O(6), S(113); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(113) 2.319000e-01 3.416 77.107
217. CH2O(6) + HCOOH(7) ⇔ S(114) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(114); CH2O(6), S(114); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(114) 2.319000e-01 3.416 77.107
218. HCO(33) + CH3O2(64) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(33), HCOOH(7); CH3O2(64), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+CH3O2(64)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
219. HCO(33) + HOCH2O(47) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+HOCH2O(47)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
220. HOCO(36) + CH2OH(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(36)+CH2OH(40)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
221. CHO2(35) + CH2OH(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+CH2OH(40)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
222. HOCO(36) + CH3O(39) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(36)+CH3O(39)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
223. CHO2(35) + CH3O(39) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(35)+CH3O(39)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
224. S(115) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(115), CH2O(6); S(115), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(115)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
225. C2H4O3(85) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(85), CH2O(6); C2H4O3(85), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(85)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
226. CH2OH(40) + CH2OH(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); CH2OH(40), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(40)+CH2OH(40)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
227. CH3O(39) + CH2OH(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(39)+CH2OH(40)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
228. CH3O(39) + CH2OH(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(39)+CH2OH(40)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
229. CH3O(39) + CH3O(39) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+CH3O(39)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
230. S(116) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(116), HCOOCH3(9); S(116), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(116)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
231. S(117) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), HCOOCH3(9); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
232. S(118) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(118), HCOOCH3(9); S(118), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(118)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
233. S(119) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(119), HCOOCH3(9); S(119), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(119)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
234. CH2O(6) + HCOOCH3(9) ⇔ S(120) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(120); CH2O(6), S(120); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(120) 2.319000e-01 3.416 77.107
235. CH2O(6) + HCOOCH3(9) ⇔ S(121) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(121); CH2O(6), S(121); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(121) 2.319000e-01 3.416 77.107
236. HCO(33) + C2H5O2(65) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(33), HCOOCH3(9); C2H5O2(65), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(33)+C2H5O2(65)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
237. HCO(33) + C2H5O2(66) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+C2H5O2(66)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
238. CH2OH(40) + C2H3O2(44) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(40)+C2H3O2(44)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
239. CH2OH(40) + CH3OCO(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(40)+CH3OCO(45)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
240. CH3O(39) + C2H3O2(44) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+C2H3O2(44)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
241. CH3O(39) + CH3OCO(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+CH3OCO(45)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
242. H*(10) + CH2O(6) ⇔ CH3OX(46) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -39.17
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -28.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3OX(46); H*(10), CH3OX(46); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CH2O(6)=CH3OX(46) 5.000e-02 0.000 17.462 STICK
243. OH*(12) + CH2O(6) ⇔ CH3O2X(48) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(211.979,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 208.7 to 212.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.87
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 59.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(48); OH*(12), CH3O2X(48); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 208.7 to 212.0 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(48) 5.000e-02 0.000 50.664 STICK
244. HCO*(16) + CH2O(6) ⇔ SX(122) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(123.482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 122.5 to 123.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.27
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 41.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(122); HCO*(16), SX(122); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 122.5 to 123.5 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(122) 5.000e-02 0.000 29.513 STICK
245. HCO*(16) + CH2O(6) ⇔ SX(57) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 9.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(57); HCO*(16), SX(57); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(57) 5.000e-02 0.000 17.462 STICK
246. HCOO*(17) + CH2O(6) ⇔ SX(123) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.89
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -8.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(123); HCOO*(17), SX(123); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(123) 5.000e-02 0.000 17.462 STICK
247. HCOO*(17) + CH2O(6) ⇔ SX(124) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(84.7844,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 77.3 to 84.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.46
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 29.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(124); HCOO*(17), SX(124); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 77.3 to 84.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(124) 5.000e-02 0.000 20.264 STICK
248. COOH*(18) + CH2O(6) ⇔ SX(125) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.67
S298 (cal/mol*K) = -41.89
G298 (kcal/mol) = 13.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(125); COOH*(18), SX(125); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(125) 5.000e-02 0.000 17.462 STICK
249. COOH*(18) + CH2O(6) ⇔ SX(126) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = -45.73
G298 (kcal/mol) = -12.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(126); COOH*(18), SX(126); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(126) 5.000e-02 0.000 17.462 STICK
250. CH2O(6) + CH3O*(20) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(127); CH3O*(20), SX(127); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(20)=SX(127) 5.000e-02 0.000 17.462 STICK
251. CH2O(6) + CH3O*(20) ⇔ SX(128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(218.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 216.1 to 218.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.65
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 60.53
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(128); CH3O*(20), SX(128); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 216.1 to 218.5 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(20)=SX(128) 5.000e-02 0.000 52.230 STICK
252. CH2O(6) + CH3O2*(21) ⇔ SX(129) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(129); CH3O2*(21), SX(129); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(21)=SX(129) 5.000e-02 0.000 17.462 STICK
253. CH2O(6) + CH3O2*(21) ⇔ SX(130) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(178.368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 173.6 to 178.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.48
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 52.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(130); CH3O2*(21), SX(130); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 173.6 to 178.4 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(21)=SX(130) 5.000e-02 0.000 42.631 STICK
254. S(131) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(131), HCOOH(7); S(131), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(131)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
255. S(132) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(132), HCOOH(7); S(132), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(132)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
256. S(133) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(133), HCOOH(7); S(133), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(133)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
257. HCOOH(7) + HCOOH(7) ⇔ S(134) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(134); HCOOH(7), S(134); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(134) 1.159500e-01 3.416 86.675
258. HCOOH(7) + HCOOH(7) ⇔ S(135) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(135); HCOOH(7), S(135); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(135) 1.159500e-01 3.416 77.107
259. HOCO(36) + CH3O2(64) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), HCOOH(7); CH3O2(64), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+CH3O2(64)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
260. HOCO(36) + HOCH2O(47) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+HOCH2O(47)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
261. CHO2(35) + CH3O2(64) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+CH3O2(64)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
262. CHO2(35) + HOCH2O(47) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+HOCH2O(47)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
263. S(136) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(136), HCOOH(7); S(136), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(136)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
264. S(137) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(137), HCOOH(7); S(137), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(137)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
265. CH2OH(40) + CH3O2(64) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); CH3O2(64), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+CH3O2(64)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
266. CH3O(39) + CH3O2(64) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+CH3O2(64)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
267. CH2OH(40) + HOCH2O(47) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+HOCH2O(47)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
268. CH3O(39) + HOCH2O(47) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+HOCH2O(47)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
269. S(138) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(138), HCOOCH3(9); S(138), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(138)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
270. S(139) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(139), HCOOCH3(9); S(139), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(139)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
271. S(140) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(140), HCOOCH3(9); S(140), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(140)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
272. S(141) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(141), HCOOCH3(9); S(141), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(141)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
273. HCOOH(7) + HCOOCH3(9) ⇔ S(142) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(142); HCOOH(7), S(142); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(142) 2.319000e-01 3.416 87.394
274. HCOOH(7) + HCOOCH3(9) ⇔ S(143) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(143); HCOOH(7), S(143); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(143) 2.319000e-01 3.416 77.107
275. HOCO(36) + C2H5O2(65) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), HCOOCH3(9); C2H5O2(65), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(36)+C2H5O2(65)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
276. HOCO(36) + C2H5O2(66) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+C2H5O2(66)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
277. CHO2(35) + C2H5O2(65) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+C2H5O2(65)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
278. CHO2(35) + C2H5O2(66) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+C2H5O2(66)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
279. CH3O2(64) + C2H3O2(44) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+C2H3O2(44)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
280. CH3O2(64) + CH3OCO(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+CH3OCO(45)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
281. HOCH2O(47) + C2H3O2(44) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+C2H3O2(44)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
282. HOCH2O(47) + CH3OCO(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+CH3OCO(45)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
283. S(144) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(144), HCOOCH3(9); S(144), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(144)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
284. S(145) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(145), HCOOCH3(9); S(145), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(145)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
285. H*(10) + HCOOH(7) ⇔ CH3O2X(49) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.52
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 12.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(49); H*(10), CH3O2X(49); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(49) 5.000e-02 0.000 17.462 STICK
286. OH*(12) + HCOOH(7) ⇔ SX(146) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(146); OH*(12), SX(146); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(146) 5.000e-02 0.000 17.462 STICK
287. OH*(12) + HCOOH(7) ⇔ SX(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(284.924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.10
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 75.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(147); OH*(12), SX(147); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(147) 5.000e-02 0.000 68.098 STICK
288. HCO*(16) + HCOOH(7) ⇔ SX(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(130.078,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 129.7 to 130.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.99
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 38.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(148); HCO*(16), SX(148); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 129.7 to 130.1 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(148) 5.000e-02 0.000 31.089 STICK
289. HCO*(16) + HCOOH(7) ⇔ SX(149) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(149); HCO*(16), SX(149); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(149) 5.000e-02 0.000 17.582 STICK
290. HCOO*(17) + HCOOH(7) ⇔ SX(150) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 8.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(150); HCOO*(17), SX(150); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(150) 5.000e-02 0.000 17.462 STICK
291. HCOO*(17) + HCOOH(7) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(157.658,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 152.8 to 157.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.52
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = 46.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(151); HCOO*(17), SX(151); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 152.8 to 157.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(151) 5.000e-02 0.000 37.681 STICK
292. COOH*(18) + HCOOH(7) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.24
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 8.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(152); COOH*(18), SX(152); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(152) 5.000e-02 0.000 17.462 STICK
293. COOH*(18) + HCOOH(7) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 3.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); COOH*(18), SX(153); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(153) 5.000e-02 0.000 17.462 STICK
294. HCOOH(7) + CH3O*(20) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); CH3O*(20), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(154) 5.000e-02 0.000 17.462 STICK
295. HCOOH(7) + CH3O*(20) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(282.622,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 67.55
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 75.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); CH3O*(20), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(155) 5.000e-02 0.000 67.548 STICK
296. HCOOH(7) + CH3O2*(21) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); CH3O2*(21), SX(156); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(21)=SX(156) 5.000e-02 0.000 17.462 STICK
297. HCOOH(7) + CH3O2*(21) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(251.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 249.1 to 251.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.54
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 69.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); CH3O2*(21), SX(157); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 249.1 to 251.2 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(21)=SX(157) 5.000e-02 0.000 60.048 STICK
298. CH2OH(40) + C2H5O2(65) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); C2H5O2(65), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(40)+C2H5O2(65)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
299. CH2OH(40) + C2H5O2(66) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+C2H5O2(66)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
300. CH3O(39) + C2H5O2(65) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(39)+C2H5O2(65)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
301. CH3O(39) + C2H5O2(66) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+C2H5O2(66)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
302. S(158) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(158), HCOOCH3(9); S(158), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(158)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
303. S(159) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(159), HCOOCH3(9); S(159), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(159)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
304. S(160) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(160), HCOOCH3(9); S(160), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(160)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
305. HCOOCH3(9) + HCOOCH3(9) ⇔ S(161) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(161); HCOOCH3(9), S(161); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(161) 1.159500e-01 3.416 88.113
306. HCOOCH3(9) + HCOOCH3(9) ⇔ S(162) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(162); HCOOCH3(9), S(162); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(162) 1.159500e-01 3.416 77.107
307. C2H3O2(44) + C2H5O2(65) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(44), HCOOCH3(9); C2H5O2(65), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(44)+C2H5O2(65)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
308. C2H3O2(44) + C2H5O2(66) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(44)+C2H5O2(66)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
309. CH3OCO(45) + C2H5O2(65) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(45)+C2H5O2(65)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
310. CH3OCO(45) + C2H5O2(66) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(45)+C2H5O2(66)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
311. H*(10) + HCOOCH3(9) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.48
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 15.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(127); H*(10), SX(127); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(127) 5.000e-02 0.000 17.462 STICK
312. H*(10) + HCOOCH3(9) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.89
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 11.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(163); H*(10), SX(163); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(163) 5.000e-02 0.000 17.462 STICK
313. OH*(12) + HCOOCH3(9) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(154); OH*(12), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(154) 5.000e-02 0.000 17.462 STICK
314. OH*(12) + HCOOCH3(9) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(279.919,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 66.90
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 75.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(164); OH*(12), SX(164); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(164) 5.000e-02 0.000 66.902 STICK
315. HCO*(16) + HCOOCH3(9) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(133.088,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 133.1 to 133.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.80
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 40.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(165); HCO*(16), SX(165); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 133.1 to 133.1 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(165) 5.000e-02 0.000 31.809 STICK
316. HCO*(16) + HCOOCH3(9) ⇔ SX(166) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.09
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 27.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(166); HCO*(16), SX(166); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(166) 5.000e-02 0.000 18.301 STICK
317. HCOO*(17) + HCOOCH3(9) ⇔ SX(167) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -32.70
G298 (kcal/mol) = 10.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(167); HCOO*(17), SX(167); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(167) 5.000e-02 0.000 17.462 STICK
318. HCOO*(17) + HCOOCH3(9) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(160.668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 156.2 to 160.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 48.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(168); HCOO*(17), SX(168); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 156.2 to 160.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(168) 5.000e-02 0.000 38.401 STICK
319. COOH*(18) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 10.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); COOH*(18), SX(169); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 17.462 STICK
320. COOH*(18) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 5.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); COOH*(18), SX(170); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 17.462 STICK
321. CH3O*(20) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); CH3O*(20), SX(171); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
322. CH3O*(20) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(286.013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.36
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 76.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); CH3O*(20), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 68.359 STICK
323. CH3O2*(21) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); CH3O2*(21), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(21)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 17.462 STICK
324. CH3O2*(21) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(254.251,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 252.5 to 254.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.35
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 70.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); CH3O2*(21), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 252.5 to 254.3 kJ/mol to match endothermicity of reaction. CH3O2*(21)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 60.767 STICK
329. H*(10) + CO*(14) ⇔ X(1) + CHOX(175) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+11.7+13.6+14.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(111.215,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;H-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 10.36
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 10.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(175); CO*(14), CHOX(175); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;H-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta H*(10)+CO*(14)=X(1)+CHOX(175) 3.048000e+21 0.000 26.581
331. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(176) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+12.2+14.0+14.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(101.111,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 5.89
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 7.00
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(176); HCO*(16), CH2OX(176); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+HCO*(16)=X(1)+CH2OX(176) 3.048000e+21 0.000 24.166
335. X(1) + CH2O2X(54) ⇔ H*(10) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.7+14.3+15.1
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(91.6179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 21.90
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = 21.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O2X(54), HCOO*(17); CH2O2X(54), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CH2O2X(54)=H*(10)+HCOO*(17) 2.998309e+21 0.000 21.897 DUPLICATE
336. X(1) + CH2O2X(54) ⇔ H*(10) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 21.90
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = 21.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O2X(54), H*(10); CH2O2X(54), HCOO*(17); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CH2O2X(54)=H*(10)+HCOO*(17) 3.670000e+21 -0.086 22.204 DUPLICATE
339. H*(10) + COOH*(18) ⇔ X(1) + SX(177) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.5+12.8+14.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(133.841,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 20.38
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = 23.25
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(177); COOH*(18), SX(177); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(177) 3.048000e+21 0.000 31.989
340. X(1) + CH2O2X(54) ⇔ H*(10) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.52
S298 (cal/mol*K) = 2.15
G298 (kcal/mol) = 12.88
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O2X(54), COOH*(18); CH2O2X(54), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CH2O2X(54)=H*(10)+COOH*(18) 2.998309e+21 0.000 18.140 DUPLICATE
341. X(1) + CH2O2X(54) ⇔ H*(10) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+16,'m^2/(mol*s)'), n=0.087, Ea=(56.5651,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.52
S298 (cal/mol*K) = 2.15
G298 (kcal/mol) = 12.88
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O2X(54), H*(10); CH2O2X(54), COOH*(18); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CH2O2X(54)=H*(10)+COOH*(18) 3.850000e+20 0.087 13.519 DUPLICATE
343. H*(10) + CH2O*(19) ⇔ X(1) + CH3OX(46) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -26.68
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = -21.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3OX(46); CH2O*(19), CH3OX(46); ! Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW H*(10)+CH2O*(19)=X(1)+CH3OX(46) 3.125000e+24 -0.475 28.011
344. O*(11) + CH4X(178) ⇔ H*(10) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.75
S298 (cal/mol*K) = -23.64
G298 (kcal/mol) = 31.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW O*(11)+CH4X(178)=H*(10)+CH3O*(20) 9.565229e+24 -0.188 37.177
349. X(1) + X(1) + CH4O2(179) ⇔ H*(10) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(33.0531,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 33.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.81
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 17.26
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(179), H*(10); CH4O2(179), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 33.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O2(179)=H*(10)+CH3O2*(21) 1.600e-02 0.000 7.900 STICK
350. X(1) + SX(180) ⇔ H*(10) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.21
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 17.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(180), CH3O2*(21); SX(180), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(180)=H*(10)+CH3O2*(21) 5.996619e+21 0.000 18.140 DUPLICATE
351. X(1) + SX(180) ⇔ H*(10) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.8+14.4+15.2
SurfaceArrhenius(A=(7.34e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.21
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 17.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(180), H*(10); SX(180), CH3O2*(21); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(180)=H*(10)+CH3O2*(21) 7.340000e+21 -0.086 22.204 DUPLICATE
353. H2X(50) + CH2O2X(54) ⇔ H*(10) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+10.3+11.3+11.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(57.3406,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.10
S298 (cal/mol*K) = -18.18
G298 (kcal/mol) = 18.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction. H2X(50)+CH2O2X(54)=H*(10)+CH3O2*(21) 2.000000e+17 0.000 13.705
354. O2X2(181) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -57.89
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(181), O*(11); O2X2(181), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(181)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
355. X(1) + O2X(182) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -132.99
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -127.08
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2X(182), O*(11); O2X(182), O*(11); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2X(182)=O*(11)+O*(11) 9.280000e+23 -1.000 21.343
356. X(1) + HO2X(183) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.37
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -57.49
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(183), OH*(12); HO2X(183), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(183)=O*(11)+OH*(12) 2.250000e+20 0.188 7.075
358. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+3.6+9.0+11.8
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(317.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 75.78
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 77.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(183) 4.782614e+24 -0.188 75.778
362. X(1) + CHO3X(184) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -97.66
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -97.88
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(184), HCOO*(17); CHO3X(184), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(184)=O*(11)+HCOO*(17) 2.250000e+20 0.188 7.075
363. HO2X(183) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.73
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -34.68
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(183), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(183)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
365. X(1) + CHO3X(93) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -2.56
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -2.37
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(93), COOH*(18); CHO3X(93), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CHO3X(93)=O*(11)+COOH*(18) 2.250000e+20 0.188 7.075
368. X(1) + SX(185) ⇔ O*(11) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -99.01
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -96.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(185), CH3O*(20); SX(185), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(185)=O*(11)+CH3O*(20) 2.250000e+20 0.188 7.075
369. HO2X(183) + CH2O*(19) ⇔ O*(11) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -58.75
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -53.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HO2X(183)+CH2O*(19)=O*(11)+CH3O2*(21) 1.845000e+20 0.000 0.000
370. OH*(12) + CH2O2X(54) ⇔ O*(11) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.6+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(51.5476,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.27
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = 6.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+CH2O2X(54)=O*(11)+CH3O2*(21) 1.845000e+20 0.000 12.320
371. X(1) + SX(186) ⇔ O*(11) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -93.56
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -92.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(186), CH3O2*(21); SX(186), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(186)=O*(11)+CH3O2*(21) 2.250000e+20 0.188 7.075
374. O*(11) + CH3OH*(22) ⇔ HO2X(183) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+6.0+10.6+12.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(265.829,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 63.53
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 63.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=HO2X(183)+CH3X(55) 1.405000e+24 -0.101 63.535
375. O*(11) + CH3OH*(22) ⇔ OH*(12) + CH3OX(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.11
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = 0.80
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=OH*(12)+CH3OX(46) 4.215000e+24 -0.101 22.156
376. O*(11) + CH3OH*(22) ⇔ H*(10) + SX(185) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-4.3+3.7+7.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(462.615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 110.57
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 111.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=H*(10)+SX(185) 2.391307e+24 -0.188 110.568
377. X(1) + X(1) + H2O2(30) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -60.33
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -48.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(30), OH*(12); H2O2(30), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(30)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
378. X(1) + H2O2X(187) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -45.39
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -42.23
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(187), OH*(12); H2O2X(187), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(187)=OH*(12)+OH*(12) 5.996619e+21 0.000 18.140
379. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(188) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+1.2+6.6+9.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(311.575,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 311.1 to 311.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.35
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 76.27
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(188); CO*(14), CHO2X(188); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 311.1 to 311.6 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(188) 3.048000e+21 0.000 74.468
380. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(93) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;HO*] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(93); CO2*(15), CHO3X(93); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;HO*] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(93) 6.250000e+24 -0.475 28.011
381. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(94) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4+3.4+8.6+11.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(305.635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 305.3 to 305.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.96
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 74.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(94); CO2*(15), CHO3X(94); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 305.3 to 305.6 kJ/mol to match endothermicity of reaction. OH*(12)+CO2*(15)=X(1)+CHO3X(94) 6.250000e+24 -0.475 73.049
383. OH*(12) + HCO*(16) ⇔ X(1) + SX(189) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.8-3.7+3.4+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(405.183,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 404.8 to 405.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.76
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 98.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(189); HCO*(16), SX(189); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 404.8 to 405.2 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(189) 3.048000e+21 0.000 96.841
384. X(1) + CH2O2X(54) ⇔ OH*(12) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.02
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -0.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O2X(54), HCO*(16); CH2O2X(54), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+CH2O2X(54)=OH*(12)+HCO*(16) 5.996619e+21 0.000 18.140
385. O*(11) + CH2O2X(54) ⇔ OH*(12) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.54
S298 (cal/mol*K) = 6.30
G298 (kcal/mol) = 25.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2O2X(54)=OH*(12)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
386. O*(11) + CH2O2X(54) ⇔ OH*(12) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.54
S298 (cal/mol*K) = 6.30
G298 (kcal/mol) = 25.66
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH2O2X(54)=OH*(12)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
387. X(1) + X(1) + CH2O3(190) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -42.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(190), HCOO*(17); CH2O3(190), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(190)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
388. X(1) + SX(191) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -45.83
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = -46.41
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(191), HCOO*(17); SX(191), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(191)=OH*(12)+HCOO*(17) 5.996619e+21 0.000 18.140
390. H2O2X(187) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.75
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -19.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(187)+CO*(14)=OH*(12)+COOH*(18) 8.140000e+24 -0.274 52.199
391. O*(11) + CH2O2X(54) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.16
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 17.20
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH2O2X(54)=OH*(12)+COOH*(18) 1.405000e+24 -0.101 22.156
392. X(1) + X(1) + CH2O3(192) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(68.3677,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 68.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.96
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 25.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(192), COOH*(18); CH2O3(192), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 68.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(192)=OH*(12)+COOH*(18) 1.600e-02 0.000 16.340 STICK
393. OH*(12) + COOH*(18) ⇔ X(1) + SX(193) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-0.9+5.2+8.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(352.089,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 351.3 to 352.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.96
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 86.33
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(193); COOH*(18), SX(193); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 351.3 to 352.1 kJ/mol to match endothermicity of reaction. OH*(12)+COOH*(18)=X(1)+SX(193) 3.048000e+21 0.000 84.151
394. X(1) + SX(194) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+13.1+14.7+15.6
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(95.9949,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 22.94
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 21.31
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(194), COOH*(18); SX(194), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(194)=OH*(12)+COOH*(18) 1.199324e+22 0.000 22.943
396. OH*(12) + CH2O*(19) ⇔ X(1) + CH3O2X(48) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+5.4+9.9+12.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(261.184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 260.9 to 261.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.36
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 65.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(48); CH2O*(19), CH3O2X(48); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 260.9 to 261.2 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(19)=X(1)+CH3O2X(48) 3.125000e+24 -0.475 62.425
397. OH*(12) + CH2O*(19) ⇔ O*(11) + CH3OX(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -32.32
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = -25.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+CH2O*(19)=O*(11)+CH3OX(46) 1.845000e+20 0.000 0.000
400. X(1) + X(1) + CH4O2(195) ⇔ OH*(12) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -63.03
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -51.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(195), CH3O*(20); CH4O2(195), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(195)=OH*(12)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
401. X(1) + SX(196) ⇔ OH*(12) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.63
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -51.37
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(196), CH3O*(20); SX(196), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(196)=OH*(12)+CH3O*(20) 5.996619e+21 0.000 18.140
403. O*(11) + SX(180) ⇔ OH*(12) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(180)=OH*(12)+CH3O2*(21) 8.140000e+24 -0.274 52.199 DUPLICATE
404. O*(11) + SX(180) ⇔ OH*(12) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(180)=OH*(12)+CH3O2*(21) 8.140000e+24 -0.274 52.199 DUPLICATE
405. X(1) + X(1) + CH4O3(197) ⇔ OH*(12) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -55.77
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -45.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(197), CH3O2*(21); CH4O3(197), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(197)=OH*(12)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
406. X(1) + SX(198) ⇔ OH*(12) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.37
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -45.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(198), CH3O2*(21); SX(198), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(198)=OH*(12)+CH3O2*(21) 5.996619e+21 0.000 18.140
407. H2O2X(187) + CH2O*(19) ⇔ OH*(12) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;HO-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.77
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -38.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;HO-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(187)+CH2O*(19)=OH*(12)+CH3O2*(21) 2.000000e+17 0.000 0.000
408. H2O*(13) + CH2O2X(54) ⇔ OH*(12) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.2+10.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(117.225,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 117.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.32
S298 (cal/mol*K) = -9.65
G298 (kcal/mol) = 31.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 117.2 kJ/mol to match endothermicity of reaction. H2O*(13)+CH2O2X(54)=OH*(12)+CH3O2*(21) 2.000000e+17 0.000 28.018
409. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(93) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+9.6+10.9+11.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(77.5137,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 77.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.08
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 23.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 77.5 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(93) 4.000000e+17 0.000 18.526
410. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(94) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-5.9+0.6+3.8
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(373.515,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 373.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.37
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 94.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 373.5 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(94) 4.000000e+17 0.000 89.272
411. H2O*(13) + CH2O*(19) ⇔ OH*(12) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.28
S298 (cal/mol*K) = -30.16
G298 (kcal/mol) = -1.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(19)=OH*(12)+CH3OX(46) 2.000000e+17 0.000 0.000
412. H2O*(13) + CH2O*(19) ⇔ H*(10) + CH3O2X(48) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.1-3.9+1.8+4.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(329.064,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 329.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.76
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 86.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 329.1 kJ/mol to match endothermicity of reaction. H2O*(13)+CH2O*(19)=H*(10)+CH3O2X(48) 2.000000e+17 0.000 78.648
413. SX(199) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -124.94
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = -115.78
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(199), CO*(14); SX(199), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(199)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
414. X(1) + C2O2X(200) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -148.77
S298 (cal/mol*K) = -49.67
G298 (kcal/mol) = -133.97
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(200), CO*(14); C2O2X(200), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+C2O2X(200)=CO*(14)+CO*(14) 9.280000e+23 -1.000 21.343
415. X(1) + SX(201) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -60.69
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -59.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(201), HCO*(16); SX(201), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(201)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
416. CO*(14) + HCO*(16) ⇔ X(1) + SX(202) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.4-18.9-6.8-0.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(697.263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 166.65
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 178.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(202); CO*(14), SX(202); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(202) 3.048000e+21 0.000 166.650
417. O*(11) + SX(201) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.14
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -32.98
! Template reaction: Surface_Abstraction ! Flux pairs: SX(201), HCOO*(17); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(201)=CO*(14)+HCOO*(17) 5.296934e+21 -0.037 14.364
419. X(1) + C2HO3X(96) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -29.72
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(96), HCOO*(17); C2HO3X(96), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2HO3X(96)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
420. CO*(14) + HCOO*(17) ⇔ X(1) + SX(203) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+6.0+9.8+11.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(220.311,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 216.3 to 220.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.70
S298 (cal/mol*K) = 4.69
G298 (kcal/mol) = 50.30
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(203); CO*(14), SX(203); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 216.3 to 220.3 kJ/mol to match endothermicity of reaction. CO*(14)+HCOO*(17)=X(1)+SX(203) 3.048000e+21 0.000 52.656
422. X(1) + SX(204) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.79
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -33.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(204), COOH*(18); SX(204), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(204)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
423. CO*(14) + COOH*(18) ⇔ X(1) + SX(205) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.0-17.3-5.7+0.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(665.176,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 158.98
S298 (cal/mol*K) = -21.71
G298 (kcal/mol) = 165.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(205); CO*(14), SX(205); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(205) 3.048000e+21 0.000 158.981
425. CO*(14) + CH2O*(19) ⇔ H*(10) + SX(201) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+9.5+13.0+14.8
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(202.431,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.38
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 51.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(19)=H*(10)+SX(201) 4.782614e+24 -0.188 48.382
426. O*(11) + SX(206) ⇔ CO*(14) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.60
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -16.19
! Template reaction: Surface_Abstraction ! Flux pairs: SX(206), CH3O*(20); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(206)=CO*(14)+CH3O*(20) 5.296934e+21 -0.037 14.364
428. X(1) + SX(58) ⇔ CO*(14) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.64
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -28.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(20); SX(58), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(58)=CO*(14)+CH3O*(20) 1.460000e+24 -0.213 12.978
429. CO*(14) + CH3O*(20) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+3.3+8.0+10.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(271.552,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 64.90
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 60.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(207); CO*(14), SX(207); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(20)=X(1)+SX(207) 3.048000e+21 0.000 64.903
430. O*(11) + SX(208) ⇔ CO*(14) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.09
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -19.13
! Template reaction: Surface_Abstraction ! Flux pairs: SX(208), CH3O2*(21); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(208)=CO*(14)+CH3O2*(21) 5.296934e+21 -0.037 14.364
432. HCO*(16) + CH2O2X(54) ⇔ CO*(14) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.9383,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.80
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 1.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+CH2O2X(54)=CO*(14)+CH3O2*(21) 1.845000e+20 0.000 10.023
433. X(1) + SX(209) ⇔ CO*(14) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.08
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -23.71
! Template reaction: Surface_Dissociation ! Flux pairs: SX(209), CH3O2*(21); SX(209), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(209)=CO*(14)+CH3O2*(21) 1.460000e+24 -0.213 12.978
434. CO*(14) + CH3O2*(21) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.9+9.1+11.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(240.229,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 238.0 to 240.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.90
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 55.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(210); CO*(14), SX(210); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 238.0 to 240.2 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(21)=X(1)+SX(210) 3.048000e+21 0.000 57.416
435. CO*(14) + CH3OH*(22) ⇔ OH*(12) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.80
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 35.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=OH*(12)+SX(206) 4.070000e+24 -0.274 52.199
437. CO*(14) + CH3OH*(22) ⇔ COOH*(18) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+13.3+15.5+16.6
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(124.71,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.81
S298 (cal/mol*K) = 3.81
G298 (kcal/mol) = 28.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=COOH*(18)+CH3X(55) 1.405000e+24 -0.101 29.806
438. CO*(14) + CH3OH*(22) ⇔ HCO*(16) + CH3OX(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.36
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 5.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=HCO*(16)+CH3OX(46) 4.215000e+24 -0.101 22.156
439. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+10.6+13.8+15.4
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(185.263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.28
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 45.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=H*(10)+SX(208) 7.173922e+24 -0.188 44.279
440. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+10.2+13.3+14.9
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(184.916,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.20
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 43.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=H*(10)+SX(58) 2.391307e+24 -0.188 44.196
441. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(95) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+9.4+12.7+14.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(190.591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 190.2 to 190.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.45
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 46.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(95); CO2*(15), C2HO3X(95); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 190.2 to 190.6 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+C2HO3X(95) 6.250000e+24 -0.475 45.552
442. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(96) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+11.8+14.2+15.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(145.044,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 143.2 to 145.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(96); CO2*(15), C2HO3X(96); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 143.2 to 145.0 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+C2HO3X(96) 6.250000e+24 -0.475 34.666
443. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(97) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(97); CO2*(15), C2HO4X(97); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(97) 6.250000e+24 -0.475 28.011
444. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(98) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.32
S298 (cal/mol*K) = -12.05
G298 (kcal/mol) = 25.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(98); CO2*(15), C2HO4X(98); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(98) 6.250000e+24 -0.475 28.011
445. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+12.7+14.0+14.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(73.9995,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 70.7 to 74.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.89
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 20.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 70.7 to 74.0 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(95) 3.690000e+20 0.000 17.686
446. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+13.9+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(50.506,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.68
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = 7.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(96) 3.690000e+20 0.000 12.071
447. CO2*(15) + COOH*(18) ⇔ X(1) + C2HO4X(99) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.93
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 18.55
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), C2HO4X(99); CO2*(15), C2HO4X(99); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+C2HO4X(99) 6.250000e+24 -0.475 28.011
448. CO2*(15) + COOH*(18) ⇔ X(1) + SX(100) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(100); CO2*(15), SX(100); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(100) 6.250000e+24 -0.475 28.011
449. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -19.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(93) 3.690000e+20 0.000 0.000
450. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.2+9.7+11.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(197.986,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.32
S298 (cal/mol*K) = -13.36
G298 (kcal/mol) = 51.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(94) 3.690000e+20 0.000 47.320
452. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.4+8.8+10.0
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(138.492,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 138.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.14
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 38.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 138.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(95) 4.000000e+17 0.000 33.100
454. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(96) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+8.7+10.4+11.2
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(92.9452,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 92.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.93
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 26.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 92.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(96) 4.000000e+17 0.000 22.214
455. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(101) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 8.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(101); CO2*(15), SX(101); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(20)=X(1)+SX(101) 6.250000e+24 -0.475 28.011
456. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(102) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+7.6+11.4+13.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(225.62,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 223.2 to 225.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.35
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = 54.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(102); CO2*(15), SX(102); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 223.2 to 225.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=X(1)+SX(102) 6.250000e+24 -0.475 53.925
457. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(211) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+15.0+15.5+15.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(29.5813,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.23
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -3.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(20)=O*(11)+SX(211) 3.690000e+20 0.000 7.070
458. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(58) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.9+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(51.2506,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.10
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = 7.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(20)=O*(11)+SX(58) 3.690000e+20 0.000 12.249
459. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(103) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = 2.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(103); CO2*(15), SX(103); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(21)=X(1)+SX(103) 6.250000e+24 -0.475 28.011
460. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.2+12.5+14.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(194.976,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 189.7 to 195.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.34
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 48.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(104); CO2*(15), SX(104); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 189.7 to 195.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(21)=X(1)+SX(104) 6.250000e+24 -0.475 46.600
461. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(212) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.1+15.6+15.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(28.2359,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -3.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(21)=O*(11)+SX(212) 3.690000e+20 0.000 6.749
462. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(209) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+14.7+15.3+15.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(36.2075,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -2.46
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = 1.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(21)=O*(11)+SX(209) 3.690000e+20 0.000 8.654
463. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+11.0+11.7+12.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(44.7993,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 44.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.97
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = 15.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 44.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=OH*(12)+SX(211) 2.000000e+17 0.000 10.707
465. CO2*(15) + CH3OH*(22) ⇔ CHO3X(93) + CH3X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.1+12.5+12.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(23.8247,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 23.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.83
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 9.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 23.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=CHO3X(93)+CH3X(55) 2.000000e+17 0.000 5.694
466. CO2*(15) + CH3OH*(22) ⇔ HCOO*(17) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+12.5+12.9+13.1
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(24.9337,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 24.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.38
S298 (cal/mol*K) = -13.13
G298 (kcal/mol) = 10.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 24.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=HCOO*(17)+CH3OX(46) 6.000000e+17 0.000 5.959
467. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(212) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.6+11.0+11.7
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(80.5343,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 80.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.20
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 22.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 80.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(212) 6.000000e+17 0.000 19.248
468. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+9.1+10.5+11.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(79.9704,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 80.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.84
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 23.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 80.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(101) 2.000000e+17 0.000 19.113
469. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(58) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+8.2+9.9+10.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(96.9435,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 96.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.30
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 26.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 96.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=OH*(12)+SX(58) 2.000000e+17 0.000 23.170
471. CO2*(15) + CH3OH*(22) ⇔ CHO3X(94) + CH3X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-3.4+2.2+4.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(319.826,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 319.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.13
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 79.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 319.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=CHO3X(94)+CH3X(55) 2.000000e+17 0.000 76.440
472. CO2*(15) + CH3OH*(22) ⇔ COOH*(18) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+13.8+13.8+13.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.00
S298 (cal/mol*K) = -12.87
G298 (kcal/mol) = 1.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=COOH*(18)+CH3OX(46) 6.000000e+17 0.000 0.000
473. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.5+10.3+11.2
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(100.569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 100.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.74
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 28.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 100.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(209) 6.000000e+17 0.000 24.037
474. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(102) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-0.9+3.8+6.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(272.636,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 272.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.91
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 69.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 272.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(102) 2.000000e+17 0.000 65.162
475. X(1) + X(1) + S(213) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.06
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -41.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(213), HCO*(16); S(213), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(213)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
476. HCO*(16) + HCO*(16) ⇔ X(1) + SX(214) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+1.2+6.6+9.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(214); HCO*(16), SX(214); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(214) 3.048000e+21 0.000 74.549
477. X(1) + SX(215) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -58.37
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -55.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(215), HCO*(16); SX(215), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(215)=HCO*(16)+HCO*(16) 5.996619e+21 0.000 18.140
478. O*(11) + SX(215) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.82
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -28.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(215)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
479. CO*(14) + CH2O2X(54) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.01
S298 (cal/mol*K) = 8.44
G298 (kcal/mol) = 30.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O2X(54)=HCO*(16)+HCOO*(17) 4.070000e+24 -0.274 52.199
480. X(1) + X(1) + C2H2O3(67) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -13.08
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = -3.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(67), HCO*(16); C2H2O3(67), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(67)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
481. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(216) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+2.9+7.7+10.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(280.142,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 275.8 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.93
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = 69.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(216); HCO*(16), SX(216); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 275.8 to 280.1 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOO*(17)=X(1)+SX(216) 3.048000e+21 0.000 66.955
482. X(1) + SX(217) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+14.1+15.4+16.1
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -7.10
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -7.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(217), HCOO*(17); SX(217), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(217)=HCO*(16)+HCOO*(17) 1.199324e+22 0.000 18.140
483. CO*(14) + CH2O2X(54) ⇔ HCO*(16) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+14.5+16.2+17.1
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(103.083,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW Ea raised from 103.0 to 103.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.63
S298 (cal/mol*K) = 8.70
G298 (kcal/mol) = 22.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW ! Ea raised from 103.0 to 103.1 kJ/mol to match endothermicity of reaction. CO*(14)+CH2O2X(54)=HCO*(16)+COOH*(18) 1.405000e+24 -0.101 24.637 DUPLICATE
484. CO*(14) + CH2O2X(54) ⇔ HCO*(16) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+14.5+16.2+17.1
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(103.083,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW Ea raised from 103.0 to 103.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.63
S298 (cal/mol*K) = 8.70
G298 (kcal/mol) = 22.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 103.0 to 103.1 kJ/mol to match endothermicity of reaction. CO*(14)+CH2O2X(54)=HCO*(16)+COOH*(18) 1.405000e+24 -0.101 24.637 DUPLICATE
485. X(1) + X(1) + S(218) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(218), COOH*(18); S(218), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(218)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
486. HCO*(16) + COOH*(18) ⇔ X(1) + SX(219) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+6.4+10.1+12.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(211.599,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.54
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = 53.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(219); HCO*(16), SX(219); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(219) 3.048000e+21 0.000 50.573
487. HCO*(16) + COOH*(18) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+9.0+11.8+13.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(162.666,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.13
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = 37.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(220); COOH*(18), SX(220); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(220) 3.048000e+21 0.000 38.878
488. X(1) + SX(221) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -29.68
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -27.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(221), COOH*(18); SX(221), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(221)=HCO*(16)+COOH*(18) 5.996619e+21 0.000 18.140
489. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(122) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.9+12.9+14.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(174.719,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.76
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 47.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(122); CH2O*(19), SX(122); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(19)=X(1)+SX(122) 3.125000e+24 -0.475 41.759
490. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(57) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.54
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 16.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(57); CH2O*(19), SX(57); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(19)=X(1)+SX(57) 3.125000e+24 -0.475 28.011
491. HCO*(16) + CH2O*(19) ⇔ CO*(14) + CH3OX(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -37.79
S298 (cal/mol*K) = -23.91
G298 (kcal/mol) = -30.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+CH2O*(19)=CO*(14)+CH3OX(46) 1.845000e+20 0.000 0.000
492. O*(11) + SX(222) ⇔ HCO*(16) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.28
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = 3.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(222)=HCO*(16)+CH3O*(20) 1.405000e+24 -0.101 22.156
493. HCO*(16) + CH3O*(20) ⇔ X(1) + SX(223) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.8-4.2+3.0+6.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(414.705,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 99.12
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 100.02
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(223); HCO*(16), SX(223); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(20)=X(1)+SX(223) 3.048000e+21 0.000 99.117
494. X(1) + SX(59) ⇔ HCO*(16) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -16.51
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -14.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(59), CH3O*(20); SX(59), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(59)=HCO*(16)+CH3O*(20) 5.996619e+21 0.000 18.140
496. O*(11) + SX(224) ⇔ HCO*(16) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.43
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -12.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(224)=HCO*(16)+CH3O2*(21) 1.405000e+24 -0.101 22.156
497. CO*(14) + SX(180) ⇔ HCO*(16) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.32
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 26.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(180)=HCO*(16)+CH3O2*(21) 8.140000e+24 -0.274 52.199
498. X(1) + X(1) + C2H4O3(85) ⇔ HCO*(16) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.95
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 3.22
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(85), HCO*(16); C2H4O3(85), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(85)=HCO*(16)+CH3O2*(21) 8.000e-03 0.000 0.000 STICK
499. HCO*(16) + CH3O2*(21) ⇔ X(1) + SX(225) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.6-2.0+4.5+7.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(373.725,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 372.2 to 373.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.95
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 91.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(225); HCO*(16), SX(225); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 372.2 to 373.7 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(21)=X(1)+SX(225) 3.048000e+21 0.000 89.322
500. X(1) + SX(226) ⇔ HCO*(16) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 3.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(226), CH3O2*(21); SX(226), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(226)=HCO*(16)+CH3O2*(21) 5.996619e+21 0.000 18.140
501. CH2O*(19) + CH2O2X(54) ⇔ HCO*(16) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = 3.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(54)=HCO*(16)+CH3O2*(21) 1.000000e+17 0.000 0.000 DUPLICATE
502. CH2O*(19) + CH2O2X(54) ⇔ HCO*(16) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = 3.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O2X(54)=HCO*(16)+CH3O2*(21) 2.000000e+17 0.000 0.000 DUPLICATE
503. O*(11) + SX(217) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 19.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(217)=HCOO*(17)+HCOO*(17) 8.140000e+24 -0.274 52.199
504. X(1) + X(1) + C2H2O4(83) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.17
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 5.68
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(83), HCOO*(17); C2H2O4(83), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(83)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
505. X(1) + SX(227) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = 10.15
G298 (kcal/mol) = 1.79
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(227), HCOO*(17); SX(227), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(227)=HCOO*(17)+HCOO*(17) 5.996619e+21 0.000 18.140
506. CO2*(15) + CH2O2X(54) ⇔ HCOO*(17) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+5.8+8.3+9.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(143.352,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 143.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.03
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = 35.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 143.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(54)=HCOO*(17)+HCOO*(17) 2.000000e+17 0.000 34.262
507. CO*(14) + SX(191) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = 11.46
G298 (kcal/mol) = -23.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(191)=COOH*(18)+HCOO*(17) 4.070000e+24 -0.274 52.199
508. O*(11) + SX(221) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.13
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -0.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(221)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
509. X(1) + X(1) + C2H2O4(84) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(41.5265,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 41.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.22
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 20.02
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(84), COOH*(18); C2H2O4(84), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 41.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(84)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 9.925 STICK
510. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+5.7+9.6+11.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(225.656,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 219.2 to 225.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.38
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = 57.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(228); COOH*(18), SX(228); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 219.2 to 225.7 kJ/mol to match endothermicity of reaction. COOH*(18)+HCOO*(17)=X(1)+SX(228) 3.048000e+21 0.000 53.933
511. X(1) + SX(229) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 17.20
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = 16.13
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), COOH*(18); SX(229), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=COOH*(18)+HCOO*(17) 5.996619e+21 0.000 18.140
512. CO2*(15) + CH2O2X(54) ⇔ COOH*(18) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.6+9.5+10.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(109.867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 109.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.65
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 26.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 109.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(54)=COOH*(18)+HCOO*(17) 2.000000e+17 0.000 26.259 DUPLICATE
513. CO2*(15) + CH2O2X(54) ⇔ COOH*(18) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.6+9.5+10.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(109.867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 109.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.65
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 26.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 109.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(54)=COOH*(18)+HCOO*(17) 2.000000e+17 0.000 26.259 DUPLICATE
514. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(123) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(123); CH2O*(19), SX(123); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(19)=X(1)+SX(123) 3.125000e+24 -0.475 28.011
515. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(124) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+12.1+14.3+15.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(133.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 129.5 to 134.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.95
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 36.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(124); CH2O*(19), SX(124); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 129.5 to 134.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=X(1)+SX(124) 3.125000e+24 -0.475 32.024
516. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(122) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+12.9+14.0+14.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(63.7275,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.20
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 21.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(19)=O*(11)+SX(122) 1.845000e+20 0.000 15.231
517. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.8+16.0+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(8.87607,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = -9.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(19)=O*(11)+SX(57) 1.845000e+20 0.000 2.121
518. O*(11) + SX(59) ⇔ HCOO*(17) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.04
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = 12.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(59)=HCOO*(17)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
519. O*(11) + SX(59) ⇔ HCOO*(17) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.04
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = 12.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(59)=HCOO*(17)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
520. X(1) + X(1) + S(115) ⇔ HCOO*(17) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.20
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = -22.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(115), CH3O*(20); S(115), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(115)=HCOO*(17)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
521. X(1) + SX(230) ⇔ HCOO*(17) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -29.80
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = -22.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(230), CH3O*(20); SX(230), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(230)=HCOO*(17)+CH3O*(20) 5.996619e+21 0.000 18.140
522. CH2O*(19) + CH2O2X(54) ⇔ HCOO*(17) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+10.1+11.1+11.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(54.5729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 54.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -15.69
G298 (kcal/mol) = 18.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 54.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH2O2X(54)=HCOO*(17)+CH3O*(20) 1.000000e+17 0.000 13.043
523. O*(11) + SX(226) ⇔ HCOO*(17) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.01
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(226)=HCOO*(17)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
524. O*(11) + SX(226) ⇔ HCOO*(17) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.01
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(226)=HCOO*(17)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
525. X(1) + X(1) + S(136) ⇔ HCOO*(17) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -24.19
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = -17.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(136), CH3O2*(21); S(136), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(136)=HCOO*(17)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
526. X(1) + SX(231) ⇔ HCOO*(17) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -21.79
S298 (cal/mol*K) = -16.76
G298 (kcal/mol) = -16.80
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(231), CH3O2*(21); SX(231), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(231)=HCOO*(17)+CH3O2*(21) 5.996619e+21 0.000 18.140
527. CO2*(15) + SX(180) ⇔ HCOO*(17) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.5+10.2+11.0
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(98.6342,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 98.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.34
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = 31.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 98.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(180)=HCOO*(17)+CH3O2*(21) 4.000000e+17 0.000 23.574
528. CH2O*(19) + SX(191) ⇔ HCOO*(17) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -45.21
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -42.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(191)=HCOO*(17)+CH3O2*(21) 1.000000e+17 0.000 0.000
529. CH2O2X(54) + CH2O2X(54) ⇔ HCOO*(17) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.8+8.2+9.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(138.458,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 138.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.81
S298 (cal/mol*K) = 5.04
G298 (kcal/mol) = 32.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 138.5 kJ/mol to match endothermicity of reaction. CH2O2X(54)+CH2O2X(54)=HCOO*(17)+CH3O2*(21) 1.000000e+17 0.000 33.092
530. CO*(14) + SX(194) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+9.5+13.0+14.8
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(203.293,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.59
S298 (cal/mol*K) = 15.02
G298 (kcal/mol) = 44.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(194)=COOH*(18)+COOH*(18) 2.810000e+24 -0.101 48.588
531. X(1) + X(1) + S(232) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(26.8471,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 26.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.14
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = 13.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(232), COOH*(18); S(232), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 26.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(232)=COOH*(18)+COOH*(18) 1.600e-02 0.000 6.417 STICK
532. COOH*(18) + COOH*(18) ⇔ X(1) + SX(233) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.9+13.7+14.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(107.754,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(233); COOH*(18), SX(233); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(233) 3.048000e+21 0.000 25.754
533. X(1) + SX(234) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.12
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = 9.90
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(234), COOH*(18); SX(234), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(234)=COOH*(18)+COOH*(18) 5.996619e+21 0.000 18.140
534. CO2*(15) + CH2O2X(54) ⇔ COOH*(18) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+9.3+10.6+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(76.3832,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 76.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.27
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = 18.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 76.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O2X(54)=COOH*(18)+COOH*(18) 2.000000e+17 0.000 18.256
535. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(125) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.16
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = 19.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(125); CH2O*(19), SX(125); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(19)=X(1)+SX(125) 3.125000e+24 -0.475 28.011
536. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(126) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -5.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(126); CH2O*(19), SX(126); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(19)=X(1)+SX(126) 3.125000e+24 -0.475 28.011
537. COOH*(18) + CH2O*(19) ⇔ CO*(14) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.2+10.9+12.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(153.604,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.71
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 43.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(19)=CO*(14)+CH3O2X(48) 1.845000e+20 0.000 36.712
538. O*(11) + SX(235) ⇔ COOH*(18) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+13.8+15.8+16.8
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(115.382,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.58
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = 33.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(235)=COOH*(18)+CH3O*(20) 1.405000e+24 -0.101 27.577
539. CO*(14) + SX(196) ⇔ COOH*(18) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.99
S298 (cal/mol*K) = -21.54
G298 (kcal/mol) = -28.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(196)=COOH*(18)+CH3O*(20) 4.070000e+24 -0.274 52.199
540. X(1) + X(1) + S(236) ⇔ COOH*(18) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(45.0474,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 45.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.35
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 20.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(236), COOH*(18); S(236), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 45.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(236)=COOH*(18)+CH3O*(20) 8.000e-03 0.000 10.767 STICK
541. COOH*(18) + CH3O*(20) ⇔ X(1) + SX(237) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-0.8+5.3+8.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(349.883,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 349.0 to 349.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.41
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 85.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(237); COOH*(18), SX(237); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 349.0 to 349.9 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O*(20)=X(1)+SX(237) 3.048000e+21 0.000 83.624
542. X(1) + SX(238) ⇔ COOH*(18) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 7.50
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = 8.07
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(238), CH3O*(20); SX(238), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(238)=COOH*(18)+CH3O*(20) 5.996619e+21 0.000 18.140
543. CH2O*(19) + CH2O2X(54) ⇔ COOH*(18) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.9+12.3+12.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(21.0887,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 21.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.15
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 9.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 21.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH2O2X(54)=COOH*(18)+CH3O*(20) 1.000000e+17 0.000 5.040
544. O*(11) + SX(239) ⇔ COOH*(18) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.47
S298 (cal/mol*K) = 5.76
G298 (kcal/mol) = 15.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(239)=COOH*(18)+CH3O2*(21) 1.405000e+24 -0.101 22.156
545. CO*(14) + SX(198) ⇔ COOH*(18) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.72
S298 (cal/mol*K) = -16.97
G298 (kcal/mol) = -22.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(198)=COOH*(18)+CH3O2*(21) 4.070000e+24 -0.274 52.199
546. X(1) + X(1) + S(240) ⇔ COOH*(18) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(75.6916,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 75.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.36
S298 (cal/mol*K) = -22.42
G298 (kcal/mol) = 26.04
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(240), COOH*(18); S(240), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 75.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(240)=COOH*(18)+CH3O2*(21) 8.000e-03 0.000 18.091 STICK
547. COOH*(18) + CH3O2*(21) ⇔ X(1) + SX(241) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9+0.8+6.4+9.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(319.239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 315.5 to 319.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.40
S298 (cal/mol*K) = -17.00
G298 (kcal/mol) = 80.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(241); COOH*(18), SX(241); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 315.5 to 319.2 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(21)=X(1)+SX(241) 3.048000e+21 0.000 76.300
548. X(1) + SX(242) ⇔ COOH*(18) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+13.0+14.6+15.4
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(91.0313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 21.76
S298 (cal/mol*K) = -15.50
G298 (kcal/mol) = 26.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(242), CH3O2*(21); SX(242), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(242)=COOH*(18)+CH3O2*(21) 5.996619e+21 0.000 21.757
549. CO2*(15) + SX(180) ⇔ COOH*(18) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.2+11.3+11.9
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(65.15,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 65.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.96
S298 (cal/mol*K) = -26.85
G298 (kcal/mol) = 22.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 65.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(180)=COOH*(18)+CH3O2*(21) 4.000000e+17 0.000 15.571
550. CH2O*(19) + SX(194) ⇔ COOH*(18) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.3+10.0+10.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(95.4723,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 95.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.57
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = 25.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 95.5 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(194)=COOH*(18)+CH3O2*(21) 2.000000e+17 0.000 22.818
551. CH2O2X(54) + CH2O2X(54) ⇔ COOH*(18) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.5+9.3+10.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(104.974,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 105.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.43
S298 (cal/mol*K) = 5.30
G298 (kcal/mol) = 23.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 105.0 kJ/mol to match endothermicity of reaction. CH2O2X(54)+CH2O2X(54)=COOH*(18)+CH3O2*(21) 1.000000e+17 0.000 25.089
552. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(122) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+7.0+9.1+10.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(120.588,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 120.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.45
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 39.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 120.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH2O*(19)=H*(10)+SX(122) 2.000000e+17 0.000 28.821
553. CH2O*(19) + CH2O*(19) ⇔ HCO*(16) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.99
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = -29.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=HCO*(16)+CH3OX(46) 2.000000e+17 0.000 0.000
554. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 8.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=H*(10)+SX(57) 2.000000e+17 0.000 0.000
555. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(127) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(127); CH2O*(19), SX(127); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O*(20)=X(1)+SX(127) 3.125000e+24 -0.475 28.011
556. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(128) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+5.1+9.6+11.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(268.374,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 64.14
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 67.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(128); CH2O*(19), SX(128); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O*(20)=X(1)+SX(128) 3.125000e+24 -0.475 64.143
557. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(243) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.0+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(42.7161,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.25
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 7.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(243) 1.845000e+20 0.000 10.209
558. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.8+15.3+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(27.9798,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.14
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = -1.35
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(244) 1.845000e+20 0.000 6.687
559. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(129) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(129); CH2O*(19), SX(129); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O2*(21)=X(1)+SX(129) 3.125000e+24 -0.475 28.011
560. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(130) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+7.2+11.1+13.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(227.573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 225.8 to 227.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.97
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 59.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(130); CH2O*(19), SX(130); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 225.8 to 227.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2*(21)=X(1)+SX(130) 3.125000e+24 -0.475 54.391
561. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+13.9+14.7+15.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(44.7419,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.40
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 11.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(245) 1.845000e+20 0.000 10.694
562. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+15.4+15.7+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(17.2372,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = -5.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(246) 1.845000e+20 0.000 4.120
563. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(243) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.3+10.5+11.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(70.8974,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 70.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.45
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 26.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 70.9 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=OH*(12)+SX(243) 1.000000e+17 0.000 16.945
565. CH2O*(19) + CH3OH*(22) ⇔ CH3X(55) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+12.1+12.4+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(16.3592,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 16.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.78
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = 9.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 16.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=CH3X(55)+CH3O2*(21) 1.000000e+17 0.000 3.910
566. CH2O*(19) + CH3OH*(22) ⇔ CH3O*(20) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = -6.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=CH3O*(20)+CH3OX(46) 3.000000e+17 0.000 0.000 DUPLICATE
567. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(245) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.5+9.5+10.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(114.66,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.59
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 37.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.7 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=H*(10)+SX(245) 3.000000e+17 0.000 27.404
568. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(127) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+9.1+10.4+11.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(74.9816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 75.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 24.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 75.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=H*(10)+SX(127) 1.000000e+17 0.000 17.921
569. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(244) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+11.1+11.7+12.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(37.1081,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 37.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.06
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 17.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 37.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=OH*(12)+SX(244) 1.000000e+17 0.000 8.869
570. CH2O*(19) + CH3OH*(22) ⇔ CH3O*(20) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = -6.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=CH3O*(20)+CH3OX(46) 1.000000e+17 0.000 0.000 DUPLICATE
571. CH2O*(19) + CH3OH*(22) ⇔ CH3X(55) + CH3O2X(48) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-1.4+3.4+5.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(275.375,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 275.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.52
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 71.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 275.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=CH3X(55)+CH3O2X(48) 1.000000e+17 0.000 65.816
572. CH2O*(19) + CH3OH*(22) ⇔ CH3OX(46) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -25.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=CH3OX(46)+CH3OX(46) 3.000000e+17 0.000 0.000
573. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+11.0+11.8+12.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(48.2463,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 48.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.94
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 20.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 48.2 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=H*(10)+SX(246) 3.000000e+17 0.000 11.531
574. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(128) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-3.4+2.0+4.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(314.752,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 314.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.70
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 82.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 314.8 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=H*(10)+SX(128) 1.000000e+17 0.000 75.227
575. O*(11) + DMEX(247) ⇔ CH3O*(20) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -0.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DMEX(247)=CH3O*(20)+CH3O*(20) 8.140000e+24 -0.274 52.199
576. X(1) + X(1) + S(248) ⇔ CH3O*(20) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -65.39
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -53.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(248), CH3O*(20); S(248), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(248)=CH3O*(20)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
577. X(1) + SX(249) ⇔ CH3O*(20) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -62.99
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -53.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(249), CH3O*(20); SX(249), CH3O*(20); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(249)=CH3O*(20)+CH3O*(20) 5.996619e+21 0.000 18.140
578. O*(11) + SX(250) ⇔ CH3O*(20) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 5.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(250)=CH3O*(20)+CH3O2*(21) 8.140000e+24 -0.274 52.199
579. X(1) + X(1) + COOCO(251) ⇔ CH3O*(20) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -45.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(251), CH3O2*(21); COOCO(251), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(251)=CH3O*(20)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
580. X(1) + SX(252) ⇔ CH3O*(20) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.82
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -45.13
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(252), CH3O2*(21); SX(252), CH3O*(20); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(252)=CH3O*(20)+CH3O2*(21) 5.996619e+21 0.000 18.140
581. CH2O*(19) + SX(180) ⇔ CH3O*(20) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+12.8+13.0+13.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(9.85556,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 9.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.84
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 14.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 9.9 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(180)=CH3O*(20)+CH3O2*(21) 2.000000e+17 0.000 2.356
582. CH2O*(19) + SX(196) ⇔ CH3O*(20) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -60.01
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -47.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(196)=CH3O*(20)+CH3O2*(21) 1.000000e+17 0.000 0.000
583. CH2O2X(54) + CH3OH*(22) ⇔ CH3O*(20) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.0+9.6+10.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(96.3618,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 96.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.47
S298 (cal/mol*K) = -7.89
G298 (kcal/mol) = 25.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 96.4 kJ/mol to match endothermicity of reaction. CH2O2X(54)+CH3OH*(22)=CH3O*(20)+CH3O2*(21) 1.000000e+17 0.000 23.031
584. O*(11) + SX(253) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 23.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(253)=CH3O2*(21)+CH3O2*(21) 8.140000e+24 -0.274 52.199
585. X(1) + X(1) + S(254) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -47.21
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -39.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(254), CH3O2*(21); S(254), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(254)=CH3O2*(21)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
586. X(1) + SX(255) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.81
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -39.61
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(255), CH3O2*(21); SX(255), CH3O2*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(255)=CH3O2*(21)+CH3O2*(21) 5.996619e+21 0.000 18.140
587. CH2O*(19) + SX(198) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -52.74
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -41.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(198)=CH3O2*(21)+CH3O2*(21) 1.000000e+17 0.000 0.000
588. CH2O2X(54) + SX(180) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.4+10.0+10.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(93.7409,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 93.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.13
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 28.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 93.7 kJ/mol to match endothermicity of reaction. CH2O2X(54)+SX(180)=CH3O2*(21)+CH3O2*(21) 2.000000e+17 0.000 22.405
590. X(1) + CO2X(51) ⇔ O*(11) + COX2(256) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.9-16.4-5.3+0.3
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(638.675,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 152.65
S298 (cal/mol*K) = 20.85
G298 (kcal/mol) = 146.43
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(51), O*(11); CO2X(51), COX2(256); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CO2X(51)=O*(11)+COX2(256) 2.250000e+20 0.188 152.647
591. X(1) + CO2X(51) ⇔ O(T)X(257) + CO*(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6+2.4+8.1+10.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(327.111,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 78.18
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 75.60
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(51), CO*(14); CO2X(51), O(T)X(257); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(51)=O(T)X(257)+CO*(14) 1.460000e+24 -0.213 78.181
592. X(1) + CO2X(51) ⇔ CO2X3(258) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -76.1-29.3-13.7-5.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(892.308,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 213.27
S298 (cal/mol*K) = 10.92
G298 (kcal/mol) = 210.01
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), CO2X3(258); CO2X(51), CO2X3(258); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+CO2X(51)=CO2X3(258) 4.270000e+19 0.549 213.267
593. CO2(4) + CO2X(51) ⇔ SX(259) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(531.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 530.4 to 531.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.77
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = 129.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(259); CO2X(51), SX(259); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 530.4 to 531.3 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(259) 1.000e-01 0.000 126.974 STICK
594. CO2(4) + CO2X(51) ⇔ SX(260) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(260); CO2X(51), SX(260); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(260) 1.000e-01 0.000 117.007 STICK DUPLICATE
595. CO2(4) + CO2X(51) ⇔ SX(260) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(260); CO2X(51), SX(260); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(260) 1.000e-01 0.000 117.007 STICK DUPLICATE
596. CO2(4) + CO2X(51) ⇔ SX(261) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(581.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 577.4 to 581.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 138.01
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = 142.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(261); CO2X(51), SX(261); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 577.4 to 581.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(261) 1.000e-01 0.000 138.994 STICK
597. CO2X(51) + CH2O(6) ⇔ SX(262) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(405.892,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 402.9 to 405.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.29
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 102.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(262); CO2X(51), SX(262); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 402.9 to 405.9 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(262) 5.000e-02 0.000 97.010 STICK
598. CO2X(51) + CH2O(6) ⇔ SX(263) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(350.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 87.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(263); CO2X(51), SX(263); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(263) 5.000e-02 0.000 83.815 STICK
599. CO2X(51) + CH2O(6) ⇔ SX(264) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(314.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.23
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 81.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(264); CO2X(51), SX(264); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(264) 5.000e-02 0.000 75.133 STICK
600. CO2X(51) + CH2O(6) ⇔ SX(265) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(538.497,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 534.2 to 538.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.69
S298 (cal/mol*K) = -16.46
G298 (kcal/mol) = 132.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(265); CO2X(51), SX(265); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 534.2 to 538.5 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(265) 5.000e-02 0.000 128.704 STICK
601. CO2X(51) + HCOOH(7) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(401.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 399.1 to 401.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.38
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 98.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(266); CO2X(51), SX(266); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 399.1 to 401.8 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(266) 5.000e-02 0.000 96.033 STICK
602. CO2X(51) + HCOOH(7) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(267); CO2X(51), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(267) 5.000e-02 0.000 102.874 STICK
603. CO2X(51) + HCOOH(7) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(268); CO2X(51), SX(268); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(268) 5.000e-02 0.000 93.602 STICK
604. CO2X(51) + HCOOH(7) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(611.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 609.8 to 611.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.74
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 149.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(269); CO2X(51), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 609.8 to 611.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(269) 5.000e-02 0.000 146.121 STICK
605. CO2X(51) + HCOOCH3(9) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(404.81,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 402.5 to 404.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.19
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 99.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(270); CO2X(51), SX(270); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 402.5 to 404.8 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(270) 5.000e-02 0.000 96.752 STICK
606. CO2X(51) + HCOOCH3(9) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(433.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.93
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 106.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(271); CO2X(51), SX(271); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(271) 5.000e-02 0.000 103.594 STICK
607. CO2X(51) + HCOOCH3(9) ⇔ SX(272) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.71
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 98.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(272); CO2X(51), SX(272); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(272) 5.000e-02 0.000 94.321 STICK
608. CO2X(51) + HCOOCH3(9) ⇔ SX(273) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(614.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 613.2 to 614.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 146.55
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = 151.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(273); CO2X(51), SX(273); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 613.2 to 614.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(273) 5.000e-02 0.000 146.841 STICK
609. O*(11) + HCOX(274) ⇔ H*(10) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.62
S298 (cal/mol*K) = -12.47
G298 (kcal/mol) = -50.90
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOX(274)=H*(10)+CO2X(51) 2.391307e+24 -0.188 37.177
610. HOX2(275) + CO*(14) ⇔ H*(10) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.79
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -32.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOX2(275)+CO*(14)=H*(10)+CO2X(51) 2.391307e+24 -0.188 37.177
611. H*(10) + CO2X(51) ⇔ X(1) + HOCOX(62) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+5.9+9.8+11.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(221.174,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = 50.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), HOCOX(62); CO2X(51), HOCOX(62); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+CO2X(51)=X(1)+HOCOX(62) 3.048000e+21 0.000 52.862
612. X(1) + SX(276) ⇔ H*(10) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -59.56
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = -53.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(276), CO2X(51); SX(276), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(276)=H*(10)+CO2X(51) 2.998309e+21 0.000 18.140 DUPLICATE
613. X(1) + HOCOX(277) ⇔ H*(10) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.18
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -44.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HOCOX(277), CO2X(51); HOCOX(277), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HOCOX(277)=H*(10)+CO2X(51) 2.998309e+21 0.000 18.140 DUPLICATE
614. X(1) + HOCOX(277) ⇔ H*(10) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.18
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -44.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HOCOX(277), H*(10); HOCOX(277), CO2X(51); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HOCOX(277)=H*(10)+CO2X(51) 3.670000e+21 -0.086 22.204 DUPLICATE
615. X(1) + SX(276) ⇔ H*(10) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+16,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -59.56
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = -53.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(276), H*(10); SX(276), CO2X(51); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(276)=H*(10)+CO2X(51) 3.850000e+20 0.087 13.337 DUPLICATE
616. O2X2(181) + CO*(14) ⇔ O*(11) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -78.36
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -75.58
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), CO2X(51); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CO*(14)=O*(11)+CO2X(51) 2.780000e+21 0.101 4.541
617. X(1) + CO3X2(278) ⇔ O*(11) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.7+16.2+16.5
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -121.10
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = -114.50
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(278), CO2X(51); CO3X2(278), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CO3X2(278)=O*(11)+CO2X(51) 4.500000e+20 0.188 7.075
618. X(1) + CO3X2(279) ⇔ O*(11) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -166.36
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -158.66
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(279), CO2X(51); CO3X2(279), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO3X2(279)=O*(11)+CO2X(51) 2.250000e+20 0.188 7.075
619. O*(11) + HOCOX(277) ⇔ OH*(12) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+HOCOX(277)=OH*(12)+CO2X(51) 4.070000e+24 -0.274 52.199 DUPLICATE
620. HO2X(280) + CO*(14) ⇔ OH*(12) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -117.62
S298 (cal/mol*K) = -13.62
G298 (kcal/mol) = -113.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HO2X(280)+CO*(14)=OH*(12)+CO2X(51) 4.070000e+24 -0.274 52.199
621. O*(11) + SX(276) ⇔ OH*(12) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.92
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = -48.95
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(276)=OH*(12)+CO2X(51) 1.405000e+24 -0.101 22.156
622. O*(11) + HOCOX(277) ⇔ OH*(12) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HOCOX(277)=OH*(12)+CO2X(51) 4.070000e+24 -0.274 52.199 DUPLICATE
623. OH*(12) + CO2X(51) ⇔ X(1) + SX(281) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.4-9.0-0.2+4.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(506.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 121.07
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = 119.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(281); CO2X(51), SX(281); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta OH*(12)+CO2X(51)=X(1)+SX(281) 3.048000e+21 0.000 121.075
624. X(1) + SX(282) ⇔ OH*(12) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.10
S298 (cal/mol*K) = -17.56
G298 (kcal/mol) = -42.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(282), CO2X(51); SX(282), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(282)=OH*(12)+CO2X(51) 5.996619e+21 0.000 18.140
625. X(1) + SX(283) ⇔ OH*(12) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -119.40
S298 (cal/mol*K) = -19.56
G298 (kcal/mol) = -113.57
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(283), CO2X(51); SX(283), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(283)=OH*(12)+CO2X(51) 5.996619e+21 0.000 18.140
626. O*(11) + SX(199) ⇔ CO*(14) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.8+15.8+16.3
SurfaceArrhenius(A=(1.05939e+18,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -144.83
S298 (cal/mol*K) = -38.13
G298 (kcal/mol) = -133.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), CO2X(51); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(199)=CO*(14)+CO2X(51) 1.059387e+22 -0.037 14.364
627. X(1) + SX(284) ⇔ CO*(14) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -128.73
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = -124.40
! Template reaction: Surface_Dissociation ! Flux pairs: SX(284), CO2X(51); SX(284), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(284)=CO*(14)+CO2X(51) 7.359755e+22 -0.106 6.489
628. X(1) + SX(285) ⇔ CO*(14) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -141.44
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = -133.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(285), CO2X(51); SX(285), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(285)=CO*(14)+CO2X(51) 2.920000e+24 -0.213 12.978
629. CO*(14) + CO2X(51) ⇔ X(1) + SX(286) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -93.0-37.8-19.3-10.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1057.5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 252.75
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 252.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(286); CO*(14), SX(286); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CO2X(51)=X(1)+SX(286) 3.048000e+21 0.000 252.748
630. CO*(14) + CO2X(51) ⇔ X(1) + SX(287) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.9-17.7-6.0-0.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(674.024,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 673.3 to 674.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 160.92
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = 153.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(287); CO*(14), SX(287); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 673.3 to 674.0 kJ/mol to match endothermicity of reaction. CO*(14)+CO2X(51)=X(1)+SX(287) 3.048000e+21 0.000 161.096
631. CO2*(15) + CO2X(51) ⇔ X(1) + SX(259) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.2-7.0+1.7+6.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(504.816,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 503.4 to 504.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.30
S298 (cal/mol*K) = 14.66
G298 (kcal/mol) = 115.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(259); CO2*(15), SX(259); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 503.4 to 504.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(259) 6.250000e+24 -0.475 120.654
632. CO2*(15) + CO2X(51) ⇔ X(1) + SX(260) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-4.8+3.2+7.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(463.112,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(260); CO2*(15), SX(260); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(260) 6.250000e+24 -0.475 110.686 DUPLICATE
633. CO2*(15) + CO2X(51) ⇔ X(1) + SX(260) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-4.8+3.2+7.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(463.112,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(260); CO2*(15), SX(260); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(260) 6.250000e+24 -0.475 110.686 DUPLICATE
634. CO2*(15) + CO2X(51) ⇔ X(1) + SX(261) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.5-9.6-0.0+4.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(555.105,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 550.4 to 555.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.54
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = 128.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(261); CO2*(15), SX(261); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 550.4 to 555.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(261) 6.250000e+24 -0.475 132.673
635. CO2*(15) + CO2X(51) ⇔ O*(11) + SX(284) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-5.8+1.6+5.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(429.139,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 427.6 to 429.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.20
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 102.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 427.6 to 429.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=O*(11)+SX(284) 3.690000e+20 0.000 102.567
636. CO2*(15) + CO2X(51) ⇔ CO*(14) + CO3X2(278) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.2+2.7+6.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(396.842,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 395.7 to 396.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.56
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = 92.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 395.7 to 396.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=CO*(14)+CO3X2(278) 3.690000e+20 0.000 94.847
637. CO2*(15) + CO2X(51) ⇔ O*(11) + SX(285) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.8-8.6-0.2+4.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(482.165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 480.8 to 482.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.90
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 111.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 480.8 to 482.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=O*(11)+SX(285) 3.690000e+20 0.000 115.240
638. CO2*(15) + CO2X(51) ⇔ CO*(14) + CO3X2(279) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.7-14.1-3.9+1.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(586.635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 585.0 to 586.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.83
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = 136.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 585.0 to 586.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=CO*(14)+CO3X2(279) 3.690000e+20 0.000 140.209
639. O*(11) + SX(288) ⇔ CO2X(51) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -80.59
S298 (cal/mol*K) = -11.68
G298 (kcal/mol) = -77.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(288)=CO2X(51)+HCO*(16) 1.405000e+24 -0.101 22.156
640. CO*(14) + SX(276) ⇔ CO2X(51) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -14.53
G298 (kcal/mol) = -44.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(276)=CO2X(51)+HCO*(16) 1.405000e+24 -0.101 22.156 DUPLICATE
641. CO*(14) + SX(276) ⇔ CO2X(51) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -14.53
G298 (kcal/mol) = -44.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(276)=CO2X(51)+HCO*(16) 1.405000e+24 -0.101 22.156 DUPLICATE
642. CO*(14) + HOCOX(277) ⇔ CO2X(51) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.07
S298 (cal/mol*K) = -14.79
G298 (kcal/mol) = -35.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+HOCOX(277)=CO2X(51)+HCO*(16) 4.070000e+24 -0.274 52.199
643. CO2X(51) + HCO*(16) ⇔ X(1) + SX(289) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.3-15.4-4.4+1.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(629.58,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.46
S298 (cal/mol*K) = 13.30
G298 (kcal/mol) = 146.50
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(289); HCO*(16), SX(289); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction. CO2X(51)+HCO*(16)=X(1)+SX(289) 3.048000e+21 0.000 150.473
644. CO2X(51) + HCO*(16) ⇔ X(1) + SX(290) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -59.2-20.8-8.1-1.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(733.854,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 732.8 to 733.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 175.15
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = 172.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(290); HCO*(16), SX(290); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 732.8 to 733.9 kJ/mol to match endothermicity of reaction. CO2X(51)+HCO*(16)=X(1)+SX(290) 3.048000e+21 0.000 175.395
645. CO2X(51) + HCO*(16) ⇔ X(1) + SX(291) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-0.5+5.5+8.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(344.842,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = 9.71
G298 (kcal/mol) = 79.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(291); CO2X(51), SX(291); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction. CO2X(51)+HCO*(16)=X(1)+SX(291) 3.048000e+21 0.000 82.419
646. X(1) + SX(292) ⇔ CO2X(51) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -91.88
S298 (cal/mol*K) = -19.55
G298 (kcal/mol) = -86.05
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(292), CO2X(51); SX(292), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(292)=CO2X(51)+HCO*(16) 5.996619e+21 0.000 18.140
647. X(1) + SX(293) ⇔ CO2X(51) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -22.90
G298 (kcal/mol) = -73.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(293), CO2X(51); SX(293), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(293)=CO2X(51)+HCO*(16) 5.996619e+21 0.000 18.140
648. O*(11) + SX(293) ⇔ CO2X(51) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.11
S298 (cal/mol*K) = -15.77
G298 (kcal/mol) = -47.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(293)=CO2X(51)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
649. CO*(14) + SX(294) ⇔ CO2X(51) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -117.55
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = -115.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(294)=CO2X(51)+HCOO*(17) 4.070000e+24 -0.274 52.199
650. O*(11) + SX(292) ⇔ CO2X(51) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -63.33
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -59.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(292)=CO2X(51)+HCOO*(17) 1.405000e+24 -0.101 22.156
651. O*(11) + SX(293) ⇔ CO2X(51) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.11
S298 (cal/mol*K) = -15.77
G298 (kcal/mol) = -47.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(293)=CO2X(51)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
652. CO2X(51) + HCOO*(17) ⇔ X(1) + SX(295) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.8+7.0+9.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(301.19,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 294.7 to 301.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.43
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = 70.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(295); CO2X(51), SX(295); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 294.7 to 301.2 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOO*(17)=X(1)+SX(295) 3.048000e+21 0.000 71.986
653. X(1) + SX(296) ⇔ CO2X(51) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.84
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = -48.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(296), CO2X(51); SX(296), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(296)=CO2X(51)+HCOO*(17) 5.996619e+21 0.000 18.140
654. X(1) + SX(297) ⇔ CO2X(51) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -68.75
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.37
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(297), CO2X(51); SX(297), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(297)=CO2X(51)+HCOO*(17) 5.996619e+21 0.000 18.140
655. CO2*(15) + SX(276) ⇔ CO2X(51) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -46.43
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -39.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(276)=CO2X(51)+HCOO*(17) 2.000000e+17 0.000 0.000
656. CO2*(15) + HOCOX(277) ⇔ CO2X(51) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = -23.65
G298 (kcal/mol) = -31.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HOCOX(277)=CO2X(51)+HCOO*(17) 2.000000e+17 0.000 0.000
657. O*(11) + SX(298) ⇔ CO2X(51) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.69
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -51.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(298)=CO2X(51)+COOH*(18) 1.405000e+24 -0.101 22.156
658. CO*(14) + SX(282) ⇔ CO2X(51) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -20.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(282)=CO2X(51)+COOH*(18) 1.405000e+24 -0.101 22.156 DUPLICATE
659. CO*(14) + SX(282) ⇔ CO2X(51) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -20.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(282)=CO2X(51)+COOH*(18) 1.405000e+24 -0.101 22.156 DUPLICATE
660. CO*(14) + SX(283) ⇔ CO2X(51) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -93.75
S298 (cal/mol*K) = -10.03
G298 (kcal/mol) = -90.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(283)=CO2X(51)+COOH*(18) 4.070000e+24 -0.274 52.199
661. CO2X(51) + COOH*(18) ⇔ X(1) + SX(299) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.5-6.5+1.5+5.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(459.627,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.76
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = 107.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(299); COOH*(18), SX(299); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction. CO2X(51)+COOH*(18)=X(1)+SX(299) 3.048000e+21 0.000 109.853
662. CO2X(51) + COOH*(18) ⇔ X(1) + SX(300) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -53.5-18.0-6.2-0.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(679.368,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 676.1 to 679.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.60
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 160.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(300); COOH*(18), SX(300); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 676.1 to 679.4 kJ/mol to match endothermicity of reaction. CO2X(51)+COOH*(18)=X(1)+SX(300) 3.048000e+21 0.000 162.373
663. CO2X(51) + COOH*(18) ⇔ X(1) + SX(301) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.7+9.0+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(244.929,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.04
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = 56.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(301); CO2X(51), SX(301); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction. CO2X(51)+COOH*(18)=X(1)+SX(301) 3.048000e+21 0.000 58.540
664. X(1) + SX(302) ⇔ CO2X(51) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -62.37
S298 (cal/mol*K) = -14.61
G298 (kcal/mol) = -58.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(302), CO2X(51); SX(302), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(302)=CO2X(51)+COOH*(18) 5.996619e+21 0.000 18.140
665. X(1) + SX(303) ⇔ CO2X(51) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -56.36
S298 (cal/mol*K) = -17.90
G298 (kcal/mol) = -51.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(303), CO2X(51); SX(303), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(303)=CO2X(51)+COOH*(18) 5.996619e+21 0.000 18.140
666. CO2*(15) + SX(276) ⇔ CO2X(51) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -54.81
S298 (cal/mol*K) = -23.13
G298 (kcal/mol) = -47.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(276)=CO2X(51)+COOH*(18) 2.000000e+17 0.000 0.000
667. CO2*(15) + HOCOX(277) ⇔ CO2X(51) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -46.43
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -39.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HOCOX(277)=CO2X(51)+COOH*(18) 2.000000e+17 0.000 0.000
668. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(262) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-4.7+3.1+7.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(455.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 108.78
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 108.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(262); CH2O*(19), SX(262); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CO2X(51)+CH2O*(19)=X(1)+SX(262) 3.125000e+24 -0.475 108.779
669. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(263) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.6-1.8+5.1+8.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(399.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.04
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 94.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(263); CH2O*(19), SX(263); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(263) 3.125000e+24 -0.475 95.576
670. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(264) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8+0.1+6.3+9.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(363.56,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.72
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 87.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(264); CH2O*(19), SX(264); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(264) 3.125000e+24 -0.475 86.893
671. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(265) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.2-11.6-1.5+3.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(587.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 586.5 to 587.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 140.18
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = 139.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(265); CH2O*(19), SX(265); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 586.5 to 587.7 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(265) 3.125000e+24 -0.475 140.464
672. CO2X(51) + CH2O*(19) ⇔ O*(11) + SX(304) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-4.1+2.7+6.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(389.166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 93.01
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 93.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CO2X(51)+CH2O*(19)=O*(11)+SX(304) 1.845000e+20 0.000 93.013
673. CO2X(51) + CH2O*(19) ⇔ CO*(14) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.3+5.6+8.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(305.795,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 73.09
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 72.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CO2X(51)+CH2O*(19)=CO*(14)+SX(305) 1.845000e+20 0.000 73.087
674. CO2X(51) + CH2O*(19) ⇔ O*(11) + SX(306) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-4.0+2.8+6.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(387.093,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 92.52
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = 94.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2X(51)+CH2O*(19)=O*(11)+SX(306) 1.845000e+20 0.000 92.517
675. CO2X(51) + CH2O*(19) ⇔ CO*(14) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.9-8.8-0.4+3.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(479.818,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.68
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 114.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2X(51)+CH2O*(19)=CO*(14)+SX(307) 1.845000e+20 0.000 114.679
676. O*(11) + SX(308) ⇔ CO2X(51) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(308)=CO2X(51)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
677. CO*(14) + SX(309) ⇔ CO2X(51) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -118.91
S298 (cal/mol*K) = -15.99
G298 (kcal/mol) = -114.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(309)=CO2X(51)+CH3O*(20) 4.070000e+24 -0.274 52.199
678. O*(11) + SX(310) ⇔ CO2X(51) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = -15.81
G298 (kcal/mol) = -35.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(310)=CO2X(51)+CH3O*(20) 1.405000e+24 -0.101 22.156
679. O*(11) + SX(308) ⇔ CO2X(51) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(308)=CO2X(51)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
680. CO2X(51) + CH3O*(20) ⇔ X(1) + SX(311) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.0-4.7+2.7+6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(425.418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 424.5 to 425.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.46
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = 99.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(311); CO2X(51), SX(311); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 424.5 to 425.4 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3O*(20)=X(1)+SX(311) 3.048000e+21 0.000 101.677
681. X(1) + SX(312) ⇔ CO2X(51) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.72
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -47.97
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(312), CO2X(51); SX(312), CH3O*(20); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(312)=CO2X(51)+CH3O*(20) 5.996619e+21 0.000 18.140
682. X(1) + SX(313) ⇔ CO2X(51) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -99.78
S298 (cal/mol*K) = -20.37
G298 (kcal/mol) = -93.71
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(313), CO2X(51); SX(313), CH3O*(20); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(313)=CO2X(51)+CH3O*(20) 5.996619e+21 0.000 18.140
683. SX(276) + CH2O*(19) ⇔ CO2X(51) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -67.93
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -56.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(276)+CH2O*(19)=CO2X(51)+CH3O*(20) 1.000000e+17 0.000 0.000
684. HOCOX(277) + CH2O*(19) ⇔ CO2X(51) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -59.55
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -47.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HOCOX(277)+CH2O*(19)=CO2X(51)+CH3O*(20) 1.000000e+17 0.000 0.000
685. O*(11) + SX(314) ⇔ CO2X(51) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -41.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(314)=CO2X(51)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
686. CO*(14) + SX(315) ⇔ CO2X(51) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -113.46
S298 (cal/mol*K) = -9.59
G298 (kcal/mol) = -110.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(315)=CO2X(51)+CH3O2*(21) 4.070000e+24 -0.274 52.199
687. O*(11) + SX(316) ⇔ CO2X(51) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.44
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -36.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(316)=CO2X(51)+CH3O2*(21) 1.405000e+24 -0.101 22.156
688. O*(11) + SX(314) ⇔ CO2X(51) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -41.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(314)=CO2X(51)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
689. CO2X(51) + CH3O2*(21) ⇔ X(1) + SX(317) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-3.1+3.7+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(394.774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 391.0 to 394.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.45
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 93.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(317); CO2X(51), SX(317); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 391.0 to 394.8 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3O2*(21)=X(1)+SX(317) 3.048000e+21 0.000 94.353
690. X(1) + SX(318) ⇔ CO2X(51) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -45.71
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -42.44
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(318), CO2X(51); SX(318), CH3O2*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(318)=CO2X(51)+CH3O2*(21) 5.996619e+21 0.000 18.140
691. X(1) + SX(319) ⇔ CO2X(51) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -91.77
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = -88.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(319), CO2X(51); SX(319), CH3O2*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(319)=CO2X(51)+CH3O2*(21) 5.996619e+21 0.000 18.140
692. SX(282) + CH2O*(19) ⇔ CO2X(51) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.48
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = -38.98
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(282)+CH2O*(19)=CO2X(51)+CH3O2*(21) 1.000000e+17 0.000 0.000
693. SX(283) + CH2O*(19) ⇔ CO2X(51) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -118.77
S298 (cal/mol*K) = -30.52
G298 (kcal/mol) = -109.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(283)+CH2O*(19)=CO2X(51)+CH3O2*(21) 1.000000e+17 0.000 0.000
694. SX(276) + CH2O2X(54) ⇔ CO2X(51) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.65
S298 (cal/mol*K) = -17.93
G298 (kcal/mol) = -42.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(276)+CH2O2X(54)=CO2X(51)+CH3O2*(21) 1.000000e+17 0.000 0.000
695. HOCOX(277) + CH2O2X(54) ⇔ CO2X(51) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -39.27
S298 (cal/mol*K) = -18.19
G298 (kcal/mol) = -33.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HOCOX(277)+CH2O2X(54)=CO2X(51)+CH3O2*(21) 1.000000e+17 0.000 0.000
696. O*(11) + SX(320) ⇔ CO2X(51) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -148.63
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -142.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(320)=CO2X(51)+CO2X(51) 1.405000e+24 -0.101 22.156
697. CO*(14) + CO3X3(321) ⇔ CO2X(51) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -141.00
S298 (cal/mol*K) = -29.56
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CO3X3(321)=CO2X(51)+CO2X(51) 2.810000e+24 -0.101 22.156
698. O*(11) + SX(322) ⇔ CO2X(51) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -161.33
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = -150.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(322)=CO2X(51)+CO2X(51) 8.140000e+24 -0.274 52.199
699. CO*(14) + CO3X3(323) ⇔ CO2X(51) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -186.26
S298 (cal/mol*K) = -33.25
G298 (kcal/mol) = -176.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+CO3X3(323)=CO2X(51)+CO2X(51) 4.070000e+24 -0.274 52.199
700. CO2X(51) + CO2X(51) ⇔ X(1) + SX(324) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.2-37.3-19.1-9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1049.52,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 250.34
S298 (cal/mol*K) = 32.77
G298 (kcal/mol) = 240.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(324); CO2X(51), SX(324); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction. CO2X(51)+CO2X(51)=X(1)+SX(324) 3.048000e+21 0.000 250.842
701. CO2X(51) + CO2X(51) ⇔ X(1) + SX(325) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -118.0-50.3-27.7-16.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1297.25,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1295.7 to 1297.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 309.69
S298 (cal/mol*K) = 22.74
G298 (kcal/mol) = 302.92
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(325); CO2X(51), SX(325); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1295.7 to 1297.3 kJ/mol to match endothermicity of reaction. CO2X(51)+CO2X(51)=X(1)+SX(325) 3.048000e+21 0.000 310.050
702. X(1) + SX(326) ⇔ CO2X(51) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -156.29
S298 (cal/mol*K) = -40.32
G298 (kcal/mol) = -144.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(326), CO2X(51); SX(326), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(326)=CO2X(51)+CO2X(51) 5.996619e+21 0.000 18.140
703. X(1) + SX(327) ⇔ CO2X(51) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -177.97
S298 (cal/mol*K) = -32.43
G298 (kcal/mol) = -168.31
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(327), CO2X(51); SX(327), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(327)=CO2X(51)+CO2X(51) 5.996619e+21 0.000 18.140
704. X(1) + SX(328) ⇔ CO2X(51) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -166.74
S298 (cal/mol*K) = -38.05
G298 (kcal/mol) = -155.40
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(328), CO2X(51); SX(328), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(328)=CO2X(51)+CO2X(51) 5.996619e+21 0.000 18.140
705. H2X(50) + CH2O*(19) ⇔ H*(10) + CH3OX(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -25.49
S298 (cal/mol*K) = -38.69
G298 (kcal/mol) = -13.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(50)+CH2O*(19)=H*(10)+CH3OX(46) 2.000000e+17 0.000 0.000
706. COX(60) ⇔ O*(11) + CX(31) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+4.9+7.4+8.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(139.199,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 139.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.37
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 31.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COX(60), O*(11); COX(60), CX(31); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 139.2 kJ/mol to match endothermicity of reaction. COX(60)=O*(11)+CX(31) 8.960000e+10 0.422 33.269
707. X(1) + COX(60) ⇔ O*(11) + C(T)X(329) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.4-15.7-4.8+0.7
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(624.449,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 149.25
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 147.79
! Template reaction: Surface_Dissociation ! Flux pairs: COX(60), O*(11); COX(60), C(T)X(329); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+COX(60)=O*(11)+C(T)X(329) 2.250000e+20 0.188 149.247
708. X(1) + COX(60) ⇔ O(T)X(257) + CX(31) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-0.3+6.3+9.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(379.926,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 379.3 to 379.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.66
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 89.19
! Template reaction: Surface_Dissociation ! Flux pairs: COX(60), CX(31); COX(60), O(T)X(257); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 379.3 to 379.9 kJ/mol to match endothermicity of reaction. X(1)+COX(60)=O(T)X(257)+CX(31) 1.460000e+24 -0.213 90.804
709. COX(60) + CO2(4) ⇔ SX(286) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(887.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 211.79
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 223.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(286); COX(60), SX(286); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2(4)=SX(286) 1.000e-01 0.000 212.219 STICK
710. COX(60) + CO2(4) ⇔ SX(287) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(505.416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 501.9 to 505.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.96
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 123.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(287); COX(60), SX(287); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 501.9 to 505.4 kJ/mol to match endothermicity of reaction. COX(60)+CO2(4)=SX(287) 1.000e-01 0.000 120.797 STICK
711. COX(60) + CH2O(6) ⇔ SX(330) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.39
S298 (cal/mol*K) = -62.35
G298 (kcal/mol) = 152.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(330); COX(60), SX(330); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction. COX(60)+CH2O(6)=SX(330) 5.000e-02 0.000 135.015 STICK
712. COX(60) + CH2O(6) ⇔ SX(331) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(389.472,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 386.0 to 389.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.26
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = 96.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(331); COX(60), SX(331); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 386.0 to 389.5 kJ/mol to match endothermicity of reaction. COX(60)+CH2O(6)=SX(331) 5.000e-02 0.000 93.086 STICK
713. COX(60) + HCOOH(7) ⇔ SX(332) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(675.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.21
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = 172.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(332); COX(60), SX(332); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH(7)=SX(332) 5.000e-02 0.000 161.448 STICK
714. COX(60) + HCOOH(7) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(461.571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 459.7 to 461.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.87
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 113.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(333); COX(60), SX(333); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 459.7 to 461.6 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH(7)=SX(333) 5.000e-02 0.000 110.318 STICK
715. COX(60) + HCOOCH3(9) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(678.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 162.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = 173.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(334); COX(60), SX(334); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction. COX(60)+HCOOCH3(9)=SX(334) 5.000e-02 0.000 162.168 STICK
716. COX(60) + HCOOCH3(9) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(464.58,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 463.1 to 464.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.68
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 114.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(335); COX(60), SX(335); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 463.1 to 464.6 kJ/mol to match endothermicity of reaction. COX(60)+HCOOCH3(9)=SX(335) 5.000e-02 0.000 111.037 STICK
717. O*(11) + CHX(336) ⇔ H*(10) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.84
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -12.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHX(336)=H*(10)+COX(60) 2.391307e+24 -0.188 37.177
718. HOX2(275) + CX(31) ⇔ H*(10) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.27
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -46.48
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW HOX2(275)+CX(31)=H*(10)+COX(60) 2.391307e+24 -0.188 37.177
720. X(1) + CHOX2(337) ⇔ H*(10) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -56.32
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -53.25
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(337), COX(60); CHOX2(337), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(337)=H*(10)+COX(60) 2.998309e+21 0.000 18.140 DUPLICATE
721. X(1) + CHOX2(337) ⇔ H*(10) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -56.32
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -53.25
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(337), H*(10); CHOX2(337), COX(60); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(337)=H*(10)+COX(60) 3.670000e+21 -0.086 22.204 DUPLICATE
722. O2X2(181) + CX(31) ⇔ O*(11) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -90.84
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -89.17
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), COX(60); CX(31), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CX(31)=O*(11)+COX(60) 4.860000e+21 -0.312 28.418
723. CO2X3(258) ⇔ O*(11) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -192.38
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -188.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(258), COX(60); CO2X3(258), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(258)=O*(11)+COX(60) 1.792000e+11 0.422 0.000
724. X(1) + CO2X2(338) ⇔ O*(11) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -121.64
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -120.01
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(338), COX(60); CO2X2(338), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(338)=O*(11)+COX(60) 2.250000e+20 0.188 7.075
726. O*(11) + CHOX2(337) ⇔ OH*(12) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -48.92
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CHOX2(337)=OH*(12)+COX(60) 8.140000e+24 -0.274 52.199
727. HO2X(280) + CX(31) ⇔ OH*(12) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -130.09
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -127.15
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HO2X(280)+CX(31)=OH*(12)+COX(60) 4.070000e+24 -0.274 52.199
728. X(1) + HOCOX(62) ⇔ OH*(12) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.33
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -25.06
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOX(62), OH*(12); HOCOX(62), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOX(62)=OH*(12)+COX(60) 1.460000e+24 -0.213 12.978
729. X(1) + SX(339) ⇔ OH*(12) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -73.35
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -72.92
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(339), COX(60); SX(339), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(339)=OH*(12)+COX(60) 5.996619e+21 0.000 18.140
731. H2O*(13) + COX(60) ⇔ H*(10) + HOCOX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+10.7+13.8+15.3
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(180.629,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 178.8 to 180.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.74
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = 45.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 178.8 to 180.6 kJ/mol to match endothermicity of reaction. H2O*(13)+COX(60)=H*(10)+HOCOX(62) 4.782614e+24 -0.188 43.171
732. O*(11) + C2OX2(340) ⇔ CO*(14) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -157.09
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -156.18
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(340), COX(60); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2OX2(340)=CO*(14)+COX(60) 5.296934e+21 -0.037 14.364
733. CX(31) + CO2X(51) ⇔ CO*(14) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X(51), COX(60); CX(31), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(31)+CO2X(51)=CO*(14)+COX(60) 2.430000e+21 -0.312 28.418
734. SX(341) ⇔ CO*(14) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -211.67
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -202.39
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(341), COX(60); SX(341), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(341)=CO*(14)+COX(60) 8.960000e+10 0.422 0.000
735. X(1) + SX(342) ⇔ CO*(14) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -216.19
S298 (cal/mol*K) = 24.30
G298 (kcal/mol) = -223.44
! Template reaction: Surface_Dissociation ! Flux pairs: SX(342), COX(60); SX(342), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(342)=CO*(14)+COX(60) 1.460000e+24 -0.213 12.978
736. CO*(14) + COX(60) ⇔ X(1) + SX(343) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -87.2-34.9-17.4-8.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1002.27,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 1002.1 to 1002.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 239.51
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = 230.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(343); CO*(14), SX(343); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 1002.1 to 1002.3 kJ/mol to match endothermicity of reaction. CO*(14)+COX(60)=X(1)+SX(343) 3.048000e+21 0.000 239.548
737. COX(60) + CO2*(15) ⇔ X(1) + SX(286) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -70.5-25.6-10.7-3.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(861.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 205.32
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = 209.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(286); CO2*(15), SX(286); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=X(1)+SX(286) 6.250000e+24 -0.475 205.899
738. COX(60) + CO2*(15) ⇔ X(1) + SX(287) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.5-5.6+2.6+6.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(478.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 474.9 to 479.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.49
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 110.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(287); CO2*(15), SX(287); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 474.9 to 479.0 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=X(1)+SX(287) 6.250000e+24 -0.475 114.477
739. COX(60) + CO2*(15) ⇔ O*(11) + SX(344) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+10.8+12.7+13.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(110.864,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 107.3 to 110.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.64
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 24.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 107.3 to 110.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=O*(11)+SX(344) 3.690000e+20 0.000 26.497
740. COX(60) + CO2*(15) ⇔ CX(31) + CO3X2(278) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.7-7.1+0.8+4.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(452.151,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 447.9 to 452.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 107.04
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = 106.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 447.9 to 452.2 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=CX(31)+CO3X2(278) 3.690000e+20 0.000 108.067
741. COX(60) + CO2*(15) ⇔ O*(11) + SX(342) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -66.6-25.0-11.1-4.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(795.675,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 793.5 to 795.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 189.66
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 201.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 793.5 to 795.7 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=O*(11)+SX(342) 3.690000e+20 0.000 190.171
742. COX(60) + CO2*(15) ⇔ CX(31) + CO3X2(279) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.5-17.0-5.8-0.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(641.944,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 637.2 to 641.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 152.30
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 150.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 637.2 to 641.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=CX(31)+CO3X2(279) 3.690000e+20 0.000 153.428
744. O*(11) + SX(345) ⇔ COX(60) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -9.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(345)=COX(60)+HCO*(16) 1.405000e+24 -0.101 22.156
745. CX(31) + SX(276) ⇔ COX(60) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.93
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -57.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+SX(276)=COX(60)+HCO*(16) 1.405000e+24 -0.101 22.156
746. CO*(14) + CHOX2(337) ⇔ COX(60) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.21
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -44.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CHOX2(337)=COX(60)+HCO*(16) 4.070000e+24 -0.274 52.199
747. X(1) + SX(346) ⇔ COX(60) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.77
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -58.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(346), HCO*(16); SX(346), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(346)=COX(60)+HCO*(16) 7.359755e+22 -0.106 6.489
748. COX(60) + HCO*(16) ⇔ X(1) + SX(347) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -62.6-22.6-9.2-2.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(766.716,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 766.3 to 766.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 183.14
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 176.55
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(347); HCO*(16), SX(347); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 766.3 to 766.7 kJ/mol to match endothermicity of reaction. COX(60)+HCO*(16)=X(1)+SX(347) 3.048000e+21 0.000 183.250
749. X(1) + SX(348) ⇔ COX(60) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -165.66
S298 (cal/mol*K) = 33.01
G298 (kcal/mol) = -175.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(348), COX(60); SX(348), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(348)=COX(60)+HCO*(16) 5.996619e+21 0.000 18.140
750. O*(11) + SX(346) ⇔ COX(60) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.21
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -32.38
! Template reaction: Surface_Abstraction ! Flux pairs: SX(346), HCOO*(17); O*(11), COX(60); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(346)=COX(60)+HCOO*(17) 5.296934e+21 -0.037 14.364
751. O*(11) + SX(348) ⇔ COX(60) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -137.10
S298 (cal/mol*K) = 40.14
G298 (kcal/mol) = -149.06
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(348)=COX(60)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
752. CX(31) + SX(294) ⇔ COX(60) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -130.03
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -129.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+SX(294)=COX(60)+HCOO*(17) 4.070000e+24 -0.274 52.199
753. O*(11) + SX(348) ⇔ COX(60) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -137.10
S298 (cal/mol*K) = 40.14
G298 (kcal/mol) = -149.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(348)=COX(60)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
755. X(1) + SX(291) ⇔ COX(60) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.90
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -31.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(291), HCOO*(17); SX(291), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(291)=COX(60)+HCOO*(17) 1.460000e+24 -0.213 12.978
756. X(1) + SX(349) ⇔ COX(60) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -50.70
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -46.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(349), COX(60); SX(349), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(349)=COX(60)+HCOO*(17) 5.996619e+21 0.000 18.140
757. CO2*(15) + CHOX2(337) ⇔ COX(60) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.19
S298 (cal/mol*K) = -12.61
G298 (kcal/mol) = -39.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(337)=COX(60)+HCOO*(17) 2.000000e+17 0.000 0.000
758. CO*(14) + HOCOX(62) ⇔ COX(60) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.69
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(62), COOH*(18); CO*(14), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOX(62)=COX(60)+COOH*(18) 1.390000e+21 0.101 4.541
759. O*(11) + SX(350) ⇔ COX(60) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.29
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = 4.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(350)=COX(60)+COOH*(18) 1.405000e+24 -0.101 22.156
760. CX(31) + SX(282) ⇔ COX(60) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.93
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -33.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+SX(282)=COX(60)+COOH*(18) 1.405000e+24 -0.101 22.156
761. CO*(14) + SX(339) ⇔ COX(60) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -47.71
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -50.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(339)=COX(60)+COOH*(18) 4.070000e+24 -0.274 52.199
763. X(1) + SX(351) ⇔ COX(60) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -33.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(351), COOH*(18); SX(351), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(351)=COX(60)+COOH*(18) 7.359755e+22 -0.106 6.489
764. COX(60) + COOH*(18) ⇔ X(1) + SX(352) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -56.9-19.7-7.3-1.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(712.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 709.6 to 712.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 169.59
S298 (cal/mol*K) = 15.22
G298 (kcal/mol) = 165.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(352); COOH*(18), SX(352); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 709.6 to 712.2 kJ/mol to match endothermicity of reaction. COX(60)+COOH*(18)=X(1)+SX(352) 3.048000e+21 0.000 170.227
765. X(1) + SX(353) ⇔ COX(60) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -157.99
S298 (cal/mol*K) = 13.78
G298 (kcal/mol) = -162.09
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(353), COX(60); SX(353), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(353)=COX(60)+COOH*(18) 5.996619e+21 0.000 18.140
766. CO2*(15) + CHOX2(337) ⇔ COX(60) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -51.57
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = -47.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(337)=COX(60)+COOH*(18) 2.000000e+17 0.000 0.000
768. COX(60) + CH2O*(19) ⇔ H*(10) + SX(346) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+9.7+13.1+14.8
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(199.612,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 198.6 to 199.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.46
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 50.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 198.6 to 199.6 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=H*(10)+SX(346) 4.782614e+24 -0.188 47.708
769. COX(60) + CH2O*(19) ⇔ X(1) + SX(330) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.0-13.0-2.4+2.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(614.553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 146.88
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = 159.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(330); CH2O*(19), SX(330); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COX(60)+CH2O*(19)=X(1)+SX(330) 3.125000e+24 -0.475 146.882
770. COX(60) + CH2O*(19) ⇔ X(1) + SX(331) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.6-3.8+3.7+7.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(438.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 438.3 to 438.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.75
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = 102.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(331); CH2O*(19), SX(331); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 438.3 to 438.7 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=X(1)+SX(331) 3.125000e+24 -0.475 104.846
771. COX(60) + CH2O*(19) ⇔ O*(11) + SX(354) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.5+8.4+10.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(225.929,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 224.8 to 225.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.73
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 53.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 224.8 to 225.9 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=O*(11)+SX(354) 1.845000e+20 0.000 53.998
772. COX(60) + CH2O*(19) ⇔ CX(31) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.2-2.5+3.8+6.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(359.024,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 358.0 to 359.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.56
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 86.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 358.0 to 359.0 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=CX(31)+SX(305) 1.845000e+20 0.000 85.809
773. COX(60) + CH2O*(19) ⇔ O*(11) + SX(355) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.4-15.0-4.6+0.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(599.385,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 143.26
S298 (cal/mol*K) = -65.43
G298 (kcal/mol) = 162.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COX(60)+CH2O*(19)=O*(11)+SX(355) 1.845000e+20 0.000 143.257
774. COX(60) + CH2O*(19) ⇔ CX(31) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.6-11.7-2.4+2.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(534.723,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 532.0 to 534.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.16
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 127.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 532.0 to 534.7 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=CX(31)+SX(307) 1.845000e+20 0.000 127.802
775. O*(11) + SX(356) ⇔ COX(60) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.68
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -15.59
! Template reaction: Surface_Abstraction ! Flux pairs: SX(356), CH3O*(20); O*(11), COX(60); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(356)=COX(60)+CH3O*(20) 5.296934e+21 -0.037 14.364
776. O*(11) + SX(357) ⇔ COX(60) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(357)=COX(60)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
777. CX(31) + SX(309) ⇔ COX(60) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -131.38
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -127.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+SX(309)=COX(60)+CH3O*(20) 4.070000e+24 -0.274 52.199
778. O*(11) + SX(357) ⇔ COX(60) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(357)=COX(60)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
780. X(1) + SX(358) ⇔ COX(60) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.32
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -31.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(358), CH3O*(20); SX(358), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(358)=COX(60)+CH3O*(20) 1.460000e+24 -0.213 12.978
781. X(1) + SX(359) ⇔ COX(60) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = -22.22
G298 (kcal/mol) = -57.29
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(359), COX(60); SX(359), CH3O*(20); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(359)=COX(60)+CH3O*(20) 5.996619e+21 0.000 18.140
782. CHOX2(337) + CH2O*(19) ⇔ COX(60) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -64.69
S298 (cal/mol*K) = -27.88
G298 (kcal/mol) = -56.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CHOX2(337)+CH2O*(19)=COX(60)+CH3O*(20) 1.000000e+17 0.000 0.000
783. O*(11) + SX(360) ⇔ COX(60) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -18.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(360), CH3O2*(21); O*(11), COX(60); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(360)=COX(60)+CH3O2*(21) 5.296934e+21 -0.037 14.364
784. O*(11) + SX(361) ⇔ COX(60) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(361)=COX(60)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
785. CX(31) + SX(315) ⇔ COX(60) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -125.93
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -124.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+SX(315)=COX(60)+CH3O2*(21) 4.070000e+24 -0.274 52.199
786. O*(11) + SX(361) ⇔ COX(60) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(361)=COX(60)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
787. HOCOX(62) + CH2O*(19) ⇔ COX(60) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -25.71
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -21.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOX(62)+CH2O*(19)=COX(60)+CH3O2*(21) 1.845000e+20 0.000 0.000
788. CHOX2(61) + CH2O2X(54) ⇔ COX(60) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.0+14.7+15.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(43.5613,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = 2.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O2X(54)=COX(60)+CH3O2*(21) 1.845000e+20 0.000 10.411
789. X(1) + SX(362) ⇔ COX(60) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -25.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(362), CH3O2*(21); SX(362), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(362)=COX(60)+CH3O2*(21) 1.460000e+24 -0.213 12.978
790. X(1) + SX(363) ⇔ COX(60) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.90
S298 (cal/mol*K) = -13.89
G298 (kcal/mol) = -51.76
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(363), COX(60); SX(363), CH3O2*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(363)=COX(60)+CH3O2*(21) 5.996619e+21 0.000 18.140
791. SX(339) + CH2O*(19) ⇔ COX(60) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -69.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(339)+CH2O*(19)=COX(60)+CH3O2*(21) 1.000000e+17 0.000 0.000
792. CHOX2(337) + CH2O2X(54) ⇔ COX(60) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.41
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -42.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CHOX2(337)+CH2O2X(54)=COX(60)+CH3O2*(21) 1.000000e+17 0.000 0.000
793. COX(60) + CH3OH*(22) ⇔ OH*(12) + SX(356) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.88
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 34.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(22)=OH*(12)+SX(356) 4.070000e+24 -0.274 52.199
795. COX(60) + CH3OH*(22) ⇔ HOCOX(62) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+13.2+15.4+16.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(127.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(22)=HOCOX(62)+CH3X(55) 1.405000e+24 -0.101 30.492
796. COX(60) + CH3OH*(22) ⇔ CHOX2(61) + CH3OX(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.43
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = 5.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(22)=CHOX2(61)+CH3OX(46) 4.215000e+24 -0.101 22.156
797. COX(60) + CH3OH*(22) ⇔ H*(10) + SX(360) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+10.8+13.9+15.5
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(182.284,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 181.4 to 182.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.35
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 44.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 181.4 to 182.3 kJ/mol to match endothermicity of reaction. COX(60)+CH3OH*(22)=H*(10)+SX(360) 7.173922e+24 -0.188 43.567
798. COX(60) + CH3OH*(22) ⇔ H*(10) + SX(358) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+9.9+13.2+14.8
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(188.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 187.8 to 188.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.88
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 46.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 187.8 to 188.9 kJ/mol to match endothermicity of reaction. COX(60)+CH3OH*(22)=H*(10)+SX(358) 2.391307e+24 -0.188 45.157
799. O*(11) + SX(341) ⇔ COX(60) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -231.57
S298 (cal/mol*K) = -38.55
G298 (kcal/mol) = -220.08
! Template reaction: Surface_Abstraction ! Flux pairs: SX(341), CO2X(51); O*(11), COX(60); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(341)=COX(60)+CO2X(51) 5.296934e+21 -0.037 14.364
800. CO*(14) + CO2X3(258) ⇔ COX(60) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -212.27
S298 (cal/mol*K) = -18.85
G298 (kcal/mol) = -206.65
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(258), CO2X(51); CO*(14), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+CO2X3(258)=COX(60)+CO2X(51) 2.780000e+21 0.101 4.541
801. O*(11) + SX(364) ⇔ COX(60) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -72.07
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = -64.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(364)=COX(60)+CO2X(51) 1.405000e+24 -0.101 22.156
802. CX(31) + CO3X3(321) ⇔ COX(60) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -153.47
S298 (cal/mol*K) = -25.82
G298 (kcal/mol) = -145.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(31)+CO3X3(321)=COX(60)+CO2X(51) 2.810000e+24 -0.101 22.156
803. O*(11) + SX(365) ⇔ COX(60) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -236.09
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -241.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(365)=COX(60)+CO2X(51) 4.070000e+24 -0.274 52.199 DUPLICATE
804. CX(31) + CO3X3(323) ⇔ COX(60) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -198.73
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -189.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+CO3X3(323)=COX(60)+CO2X(51) 4.070000e+24 -0.274 52.199
805. O*(11) + SX(365) ⇔ COX(60) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -236.09
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -241.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(365)=COX(60)+CO2X(51) 4.070000e+24 -0.274 52.199 DUPLICATE
806. CO*(14) + CO2X3(366) ⇔ COX(60) + CO2X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -141.53
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = -137.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+CO2X3(366)=COX(60)+CO2X(51) 4.070000e+24 -0.274 52.199
807. X(1) + SX(367) ⇔ COX(60) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -183.52
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -175.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(367), CO2X(51); SX(367), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(367)=COX(60)+CO2X(51) 7.359755e+22 -0.106 6.489
808. X(1) + SX(368) ⇔ COX(60) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -241.00
S298 (cal/mol*K) = -18.51
G298 (kcal/mol) = -235.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(368), CO2X(51); SX(368), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(368)=COX(60)+CO2X(51) 1.460000e+24 -0.213 12.978
809. COX(60) + CO2X(51) ⇔ X(1) + SX(369) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -147.6-65.1-37.6-23.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1580.72,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1580.2 to 1580.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 377.68
S298 (cal/mol*K) = 31.86
G298 (kcal/mol) = 368.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(369); CO2X(51), SX(369); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1580.2 to 1580.7 kJ/mol to match endothermicity of reaction. COX(60)+CO2X(51)=X(1)+SX(369) 3.048000e+21 0.000 377.802
810. X(1) + SX(370) ⇔ COX(60) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -159.92
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -149.88
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(370), COX(60); SX(370), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(370)=COX(60)+CO2X(51) 5.996619e+21 0.000 18.140
811. X(1) + SX(371) ⇔ COX(60) + CO2X(51) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -251.75
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -249.37
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(371), COX(60); SX(371), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(371)=COX(60)+CO2X(51) 5.996619e+21 0.000 18.140
813. O*(11) + C2OX3(372) ⇔ COX(60) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -303.56
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -296.03
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(372), COX(60); O*(11), COX(60); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2OX3(372)=COX(60)+COX(60) 5.296934e+21 -0.037 14.364
814. CX(31) + CO2X3(258) ⇔ COX(60) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(258), COX(60); CX(31), COX(60); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+CO2X3(258)=COX(60)+COX(60) 4.860000e+21 -0.312 28.418
815. O*(11) + C2OX3(373) ⇔ COX(60) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -267.91
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -259.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2OX3(373)=COX(60)+COX(60) 8.140000e+24 -0.274 52.199
816. CX(31) + CO2X3(366) ⇔ COX(60) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -154.01
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -151.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+CO2X3(366)=COX(60)+COX(60) 4.070000e+24 -0.274 52.199
817. SX(374) ⇔ COX(60) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -324.11
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -314.91
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(374), COX(60); SX(374), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(374)=COX(60)+COX(60) 8.960000e+10 0.422 0.000
818. X(1) + SX(375) ⇔ COX(60) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -214.86
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = -209.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(375), COX(60); SX(375), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(375)=COX(60)+COX(60) 1.460000e+24 -0.213 12.978
819. X(1) + SX(376) ⇔ COX(60) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -238.51
S298 (cal/mol*K) = -39.11
G298 (kcal/mol) = -226.86
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(376), COX(60); SX(376), COX(60); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(376)=COX(60)+COX(60) 5.996619e+21 0.000 18.140
821. CHOX2(61) ⇔ CHOX2(377) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.3-16.1-6.7-2.0
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(539.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 128.84
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 124.85
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(61), CHOX2(377); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(61)=CHOX2(377) 1.112889e+12 0.000 128.838
822. H*(10) + COX2(378) ⇔ X(1) + CHOX2(61) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -70.06
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -69.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX2(378), CHOX2(61); H*(10), CHOX2(61); ! Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+COX2(378)=X(1)+CHOX2(61) 3.125000e+24 -0.475 28.011
823. X(1) + CHOX2(61) ⇔ O*(11) + CHX2(379) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-6.5+1.3+5.3
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(448.786,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 107.26
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 105.31
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(61), O*(11); CHOX2(61), CHX2(379); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CHOX2(61)=O*(11)+CHX2(379) 2.250000e+20 0.188 107.262
824. X(1) + CHOX2(61) ⇔ O(T)X(257) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+6.6+10.9+13.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(247.053,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 59.05
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 59.28
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(61), CHX(32); CHOX2(61), O(T)X(257); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(61)=O(T)X(257)+CHX(32) 1.460000e+24 -0.213 59.047
825. CO2(4) + CHOX2(61) ⇔ SX(289) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(289); CHOX2(61), SX(289); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(61)=SX(289) 1.000e-01 0.000 110.434 STICK
826. CO2(4) + CHOX2(61) ⇔ SX(290) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(565.81,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 565.3 to 565.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 135.12
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 143.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(290); CHOX2(61), SX(290); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 565.3 to 565.8 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(61)=SX(290) 1.000e-01 0.000 135.232 STICK
827. CHOX2(61) + CH2O(6) ⇔ SX(380) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(380); CHOX2(61), SX(380); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+CH2O(6)=SX(380) 5.000e-02 0.000 90.854 STICK
828. CHOX2(61) + CH2O(6) ⇔ SX(381) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(532.269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 531.2 to 532.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.95
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 136.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(381); CHOX2(61), SX(381); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 531.2 to 532.3 kJ/mol to match endothermicity of reaction. CHOX2(61)+CH2O(6)=SX(381) 5.000e-02 0.000 127.215 STICK
829. CHOX2(61) + HCOOH(7) ⇔ SX(382) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(382); CHOX2(61), SX(382); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOH(7)=SX(382) 5.000e-02 0.000 110.423 STICK
830. CHOX2(61) + HCOOH(7) ⇔ SX(383) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(597.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 142.85
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 150.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(383); CHOX2(61), SX(383); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOH(7)=SX(383) 5.000e-02 0.000 142.848 STICK
831. CHOX2(61) + HCOOCH3(9) ⇔ SX(384) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(384); CHOX2(61), SX(384); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOCH3(9)=SX(384) 5.000e-02 0.000 111.233 STICK
832. CHOX2(61) + HCOOCH3(9) ⇔ SX(385) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(601.065,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 143.66
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 152.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(385); CHOX2(61), SX(385); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOCH3(9)=SX(385) 5.000e-02 0.000 143.658 STICK
833. O*(11) + CH2X2(386) ⇔ H*(10) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.37
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -12.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2X2(386)=H*(10)+CHOX2(61) 4.782614e+24 -0.188 37.177
834. HOX2(275) + CHX(32) ⇔ H*(10) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -16.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOX2(275)+CHX(32)=H*(10)+CHOX2(61) 2.391307e+24 -0.188 37.177
835. X(1) + CH2OX2(52) ⇔ H*(10) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.65
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -2.64
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(52), H*(10); CH2OX2(52), CHOX2(61); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CH2OX2(52)=H*(10)+CHOX2(61) 7.420000e+21 0.000 0.000
836. X(1) + SX(387) ⇔ H*(10) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -50.79
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -47.88
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(387), CHOX2(61); SX(387), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(387)=H*(10)+CHOX2(61) 2.998309e+21 0.000 18.140 DUPLICATE
837. X(1) + SX(387) ⇔ H*(10) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -50.79
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -47.88
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(387), H*(10); SX(387), CHOX2(61); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(387)=H*(10)+CHOX2(61) 3.670000e+21 -0.086 22.204 DUPLICATE
838. H2X(50) + COX2(378) ⇔ H*(10) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -68.87
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -62.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(50)+COX2(378)=H*(10)+CHOX2(61) 2.000000e+17 0.000 0.000
839. O2X2(181) + CHX(32) ⇔ O*(11) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.23
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -59.26
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), CHOX2(61); CHX(32), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CHX(32)=O*(11)+CHOX2(61) 8.800000e+22 0.101 10.134
840. OH*(12) + COX2(378) ⇔ O*(11) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -75.70
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -74.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+COX2(378)=O*(11)+CHOX2(61) 1.845000e+20 0.000 0.000
841. SX(388) ⇔ O*(11) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -114.93
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -111.87
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(388), CHOX2(61); SX(388), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(388)=O*(11)+CHOX2(61) 1.792000e+11 0.422 0.000
842. X(1) + SX(389) ⇔ O*(11) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -129.12
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -126.18
! Template reaction: Surface_Dissociation ! Flux pairs: SX(389), CHOX2(61); SX(389), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(389)=O*(11)+CHOX2(61) 2.250000e+20 0.188 7.075
843. X(1) + SX(276) ⇔ O*(11) + CHOX2(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.0+13.4+14.0
SurfaceArrhenius(A=(4.64e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -28.48
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = -23.67
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(276), CHOX2(61); SX(276), O*(11); ! Estimated using an average for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(276)=O*(11)+CHOX2(61) 4.640000e+23 -1.000 21.343
844. OH*(12) + CHOX2(61) ⇔ O*(11) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.99
S298 (cal/mol*K) = -1.03
G298 (kcal/mol) = -1.69
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CH2OX2(52); CHOX2(61), O*(11); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+CHOX2(61)=O*(11)+CH2OX2(52) 1.390000e+21 0.101 4.541
845. O*(11) + SX(387) ⇔ OH*(12) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(387)=OH*(12)+CHOX2(61) 4.070000e+24 -0.274 52.199 DUPLICATE
846. HO2X(280) + CHX(32) ⇔ OH*(12) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.48
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -97.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HO2X(280)+CHX(32)=OH*(12)+CHOX2(61) 4.070000e+24 -0.274 52.199
847. O*(11) + SX(387) ⇔ OH*(12) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(387)=OH*(12)+CHOX2(61) 4.070000e+24 -0.274 52.199 DUPLICATE
848. X(1) + SX(53) ⇔ OH*(12) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+12.3+14.7+15.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(138.219,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 33.04
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = 32.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(53), OH*(12); SX(53), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(53)=OH*(12)+CHOX2(61) 1.460000e+24 -0.213 33.035
849. X(1) + SX(390) ⇔ OH*(12) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -96.69
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -95.45
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(390), CHOX2(61); SX(390), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(390)=OH*(12)+CHOX2(61) 5.996619e+21 0.000 18.140
850. H2O*(13) + COX2(378) ⇔ OH*(12) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -49.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+COX2(378)=OH*(12)+CHOX2(61) 2.000000e+17 0.000 0.000
851. H2O*(13) + CHOX2(61) ⇔ OH*(12) + CH2OX2(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.05
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 22.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX2(61)=OH*(12)+CH2OX2(52) 8.140000e+24 -0.274 52.199
852. H2O*(13) + CHOX2(61) ⇔ H*(10) + SX(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.63
S298 (cal/mol*K) = -15.74
G298 (kcal/mol) = -11.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX2(61)=H*(10)+SX(53) 4.782614e+24 -0.188 37.177
853. O*(11) + HCCOX(391) ⇔ CO*(14) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.08
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -87.97
! Template reaction: Surface_Abstraction ! Flux pairs: HCCOX(391), CHOX2(61); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+HCCOX(391)=CO*(14)+CHOX2(61) 5.296934e+21 -0.037 14.364
855. COX2(378) + HCO*(16) ⇔ CO*(14) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -81.17
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -79.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW COX2(378)+HCO*(16)=CO*(14)+CHOX2(61) 1.845000e+20 0.000 0.000
856. SX(392) ⇔ CO*(14) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -138.41
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -134.81
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(392), CHOX2(61); SX(392), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(392)=CO*(14)+CHOX2(61) 8.960000e+10 0.422 0.000
857. X(1) + SX(393) ⇔ CO*(14) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -132.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(393), CHOX2(61); SX(393), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(393)=CO*(14)+CHOX2(61) 1.460000e+24 -0.213 12.978
858. CO*(14) + CHOX2(61) ⇔ X(1) + SX(347) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -63.0-22.7-9.3-2.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(770.115,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 184.06
S298 (cal/mol*K) = 23.18
G298 (kcal/mol) = 177.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(347); CO*(14), SX(347); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(61)=X(1)+SX(347) 3.048000e+21 0.000 184.062
859. X(1) + SX(394) ⇔ CO*(14) + CHOX2(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -53.95
S298 (cal/mol*K) = -16.31
G298 (kcal/mol) = -49.09
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(394), CHOX2(61); SX(394), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(394)=CO*(14)+CHOX2(61) 9.280000e+23 -1.000 21.343
860. CO2*(15) + CHOX2(61) ⇔ X(1) + SX(289) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.9-3.4+4.1+7.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(435.091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.96
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 104.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(289); CO2*(15), SX(289); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=X(1)+SX(289) 6.250000e+24 -0.475 103.989
861. CO2*(15) + CHOX2(61) ⇔ X(1) + SX(290) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.8-8.8+0.5+5.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(539.366,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 538.3 to 539.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 128.65
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 129.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(290); CO2*(15), SX(290); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 538.3 to 539.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=X(1)+SX(290) 6.250000e+24 -0.475 128.911
862. CO2*(15) + CHOX2(61) ⇔ O*(11) + SX(395) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.5+8.6+10.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(230.184,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 228.2 to 230.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.53
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 55.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 228.2 to 230.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=O*(11)+SX(395) 3.690000e+20 0.000 55.015
863. CO2*(15) + CHOX2(61) ⇔ CO3X2(278) + CHX(32) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.4+0.1+5.6+8.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(315.997,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 315.6 to 316.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.43
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = 76.41
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 315.6 to 316.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=CO3X2(278)+CHX(32) 3.690000e+20 0.000 75.525
864. CO2*(15) + CHOX2(61) ⇔ O*(11) + SX(393) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.3-7.4+0.6+4.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(458.485,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 109.58
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 110.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(61)=O*(11)+SX(393) 3.690000e+20 0.000 109.580
865. CO2*(15) + CHOX2(61) ⇔ CO3X2(279) + CHX(32) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.3-9.9-1.0+3.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(505.79,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 505.0 to 505.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.69
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = 120.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 505.0 to 505.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=CO3X2(279)+CHX(32) 3.690000e+20 0.000 120.887
866. HCO*(16) + CHOX2(61) ⇔ CO*(14) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -6.52
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH2OX2(52); CHOX2(61), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CHOX2(61)=CO*(14)+CH2OX2(52) 1.390000e+21 0.101 4.541
867. O*(11) + SX(396) ⇔ HCO*(16) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -9.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(396)=HCO*(16)+CHOX2(61) 1.405000e+24 -0.101 22.156
868. CHX(32) + SX(276) ⇔ HCO*(16) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.32
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -27.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(32)+SX(276)=HCO*(16)+CHOX2(61) 1.405000e+24 -0.101 22.156
869. CO*(14) + SX(387) ⇔ HCO*(16) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.68
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -38.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(387)=HCO*(16)+CHOX2(61) 4.070000e+24 -0.274 52.199
870. X(1) + SX(397) ⇔ HCO*(16) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -49.72
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -50.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(397), HCO*(16); SX(397), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(397)=HCO*(16)+CHOX2(61) 7.359755e+22 -0.106 6.489
871. HCO*(16) + CHOX2(61) ⇔ X(1) + SX(398) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -77.9-30.2-14.3-6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(913.267,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 218.28
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 216.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(398); HCO*(16), SX(398); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(61)=X(1)+SX(398) 3.048000e+21 0.000 218.276
872. X(1) + SX(399) ⇔ HCO*(16) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -72.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(399), CHOX2(61); SX(399), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(399)=HCO*(16)+CHOX2(61) 5.996619e+21 0.000 18.140
873. COX2(378) + CH2O*(19) ⇔ HCO*(16) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -15.53
G298 (kcal/mol) = -77.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(378)+CH2O*(19)=HCO*(16)+CHOX2(61) 2.000000e+17 0.000 0.000
874. O*(11) + SX(397) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.17
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -23.74
! Template reaction: Surface_Abstraction ! Flux pairs: SX(397), HCOO*(17); O*(11), CHOX2(61); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(397)=CHOX2(61)+HCOO*(17) 5.296934e+21 -0.037 14.364
875. O*(11) + SX(399) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.92
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(399)=CHOX2(61)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
876. CHX(32) + SX(294) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -99.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(32)+SX(294)=CHOX2(61)+HCOO*(17) 4.070000e+24 -0.274 52.199
877. COX(60) + CH2O2X(54) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.08
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = 29.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COX(60)+CH2O2X(54)=CHOX2(61)+HCOO*(17) 4.070000e+24 -0.274 52.199
878. O*(11) + SX(399) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.92
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(399)=CHOX2(61)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
879. CO2*(15) + CH2OX2(52) ⇔ CHOX2(61) + HCOO*(17) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.9+14.9+15.4
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(57.1868,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.48
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = 11.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(52)=CHOX2(61)+HCOO*(17) 7.380000e+20 0.000 13.668
880. X(1) + SX(400) ⇔ CHOX2(61) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+13.6+15.6+16.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(112.747,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 26.95
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = 25.84
! Template reaction: Surface_Dissociation ! Flux pairs: SX(400), HCOO*(17); SX(400), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(400)=CHOX2(61)+HCOO*(17) 1.460000e+24 -0.213 26.947
881. X(1) + SX(401) ⇔ CHOX2(61) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -65.86
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -66.39
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(401), CHOX2(61); SX(401), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(401)=CHOX2(61)+HCOO*(17) 5.996619e+21 0.000 18.140
882. CO2*(15) + SX(387) ⇔ CHOX2(61) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -37.66
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -34.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(387)=CHOX2(61)+HCOO*(17) 2.000000e+17 0.000 0.000
883. COX2(378) + CH2O2X(54) ⇔ CHOX2(61) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -48.16
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -48.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+CH2O2X(54)=CHOX2(61)+HCOO*(17) 1.000000e+17 0.000 0.000
884. CHOX2(61) + COOH*(18) ⇔ CO*(14) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.68
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -54.97
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(53); CHOX2(61), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHOX2(61)+COOH*(18)=CO*(14)+SX(53) 1.390000e+21 0.101 4.541
885. O*(11) + SX(402) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.34
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = -6.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(402)=CHOX2(61)+COOH*(18) 1.405000e+24 -0.101 22.156
886. CHX(32) + SX(282) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -3.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(32)+SX(282)=CHOX2(61)+COOH*(18) 1.405000e+24 -0.101 22.156
887. COX(60) + CH2O2X(54) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+14.5+16.3+17.1
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(102.519,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 99.2 to 102.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.71
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = 21.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 99.2 to 102.5 kJ/mol to match endothermicity of reaction. COX(60)+CH2O2X(54)=CHOX2(61)+COOH*(18) 1.405000e+24 -0.101 24.503
888. CO*(14) + SX(390) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -71.05
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -72.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(390)=CHOX2(61)+COOH*(18) 4.070000e+24 -0.274 52.199
889. CO2*(15) + CH2OX2(52) ⇔ CHOX2(61) + COOH*(18) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.6+15.4+15.8
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(42.4646,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.10
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = 2.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(52)=CHOX2(61)+COOH*(18) 7.380000e+20 0.000 10.149
890. X(1) + SX(403) ⇔ CHOX2(61) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.03
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -22.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(403), COOH*(18); SX(403), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(403)=CHOX2(61)+COOH*(18) 7.359755e+22 -0.106 6.489
891. CHOX2(61) + COOH*(18) ⇔ X(1) + SX(404) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -71.1-26.8-12.0-4.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(847.531,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 202.56
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 202.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(404); COOH*(18), SX(404); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(61)+COOH*(18)=X(1)+SX(404) 3.048000e+21 0.000 202.565
892. X(1) + SX(405) ⇔ CHOX2(61) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -50.47
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -50.50
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(405), CHOX2(61); SX(405), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(405)=CHOX2(61)+COOH*(18) 5.996619e+21 0.000 18.140
893. CO2*(15) + SX(387) ⇔ CHOX2(61) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = -11.82
G298 (kcal/mol) = -42.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(387)=CHOX2(61)+COOH*(18) 2.000000e+17 0.000 0.000
894. COX2(378) + CH2O2X(54) ⇔ CHOX2(61) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -56.54
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -57.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+CH2O2X(54)=CHOX2(61)+COOH*(18) 1.000000e+17 0.000 0.000
895. CHOX2(61) + CH2O*(19) ⇔ HCO*(16) + CH2OX2(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.66
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH2O*(19)=HCO*(16)+CH2OX2(52) 2.810000e+24 -0.101 22.156
896. CHOX2(61) + CH2O*(19) ⇔ H*(10) + SX(397) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+11.9+14.6+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(156.532,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.41
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 42.31
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH2O*(19)=H*(10)+SX(397) 4.782614e+24 -0.188 37.412
897. CHOX2(61) + CH2O*(19) ⇔ X(1) + SX(380) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-3.5+3.9+7.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(432.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(380); CH2O*(19), SX(380); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(61)+CH2O*(19)=X(1)+SX(380) 3.125000e+24 -0.475 103.342
898. CHOX2(61) + CH2O*(19) ⇔ X(1) + SX(381) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.7-11.4-1.3+3.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(583.426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 139.44
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 142.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(381); CH2O*(19), SX(381); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(61)+CH2O*(19)=X(1)+SX(381) 3.125000e+24 -0.475 139.442
899. CHOX2(61) + CH2O*(19) ⇔ O*(11) + SX(406) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+4.7+8.6+10.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(220.524,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.71
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 55.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=O*(11)+SX(406) 1.845000e+20 0.000 52.706
900. CHOX2(61) + CH2O*(19) ⇔ CHX(32) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.5+8.4+10.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(225.736,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 53.95
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 56.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=CHX(32)+SX(305) 1.845000e+20 0.000 53.952
901. CHOX2(61) + CH2O*(19) ⇔ O*(11) + SX(407) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.2-5.5+1.8+5.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(416.299,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 99.50
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 102.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=O*(11)+SX(407) 1.845000e+20 0.000 99.498
902. CHOX2(61) + CH2O*(19) ⇔ CHX(32) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.5-4.6+2.3+5.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(399.759,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 95.54
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 98.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=CHX(32)+SX(307) 1.845000e+20 0.000 95.545
903. CHOX2(61) + CH2O*(19) ⇔ COX(60) + CH3OX(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -36.87
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -30.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=COX(60)+CH3OX(46) 1.845000e+20 0.000 0.000
904. O*(11) + SX(408) ⇔ CHOX2(61) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.33
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -5.08
! Template reaction: Surface_Abstraction ! Flux pairs: SX(408), CH3O*(20); O*(11), CHOX2(61); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(408)=CHOX2(61)+CH3O*(20) 5.296934e+21 -0.037 14.364
905. O*(11) + SX(409) ⇔ CHOX2(61) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(409)=CHOX2(61)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
906. CHX(32) + SX(309) ⇔ CHOX2(61) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -99.77
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -97.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(32)+SX(309)=CHOX2(61)+CH3O*(20) 4.070000e+24 -0.274 52.199
907. O*(11) + SX(409) ⇔ CHOX2(61) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(409)=CHOX2(61)+CH3O*(20) 4.070000e+24 -0.274 52.199 DUPLICATE
908. CH2O*(19) + CH2OX2(52) ⇔ CHOX2(61) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+15.6+15.9+16.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(19.404,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.02
S298 (cal/mol*K) = -20.96
G298 (kcal/mol) = -5.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(52)=CHOX2(61)+CH3O*(20) 3.690000e+20 0.000 4.638
909. X(1) + SX(56) ⇔ CHOX2(61) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+13.5+15.5+16.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(114.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 114.5 to 114.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.37
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 27.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(56), CH3O*(20); SX(56), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 114.5 to 114.8 kJ/mol to match endothermicity of reaction. X(1)+SX(56)=CHOX2(61)+CH3O*(20) 1.460000e+24 -0.213 27.434
910. X(1) + SX(410) ⇔ CHOX2(61) + CH3O*(20) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -99.05
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -97.26
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(410), CHOX2(61); SX(410), CH3O*(20); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(410)=CHOX2(61)+CH3O*(20) 5.996619e+21 0.000 18.140
911. CH2O*(19) + SX(387) ⇔ CHOX2(61) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -59.16
S298 (cal/mol*K) = -27.35
G298 (kcal/mol) = -51.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(387)=CHOX2(61)+CH3O*(20) 1.000000e+17 0.000 0.000
912. COX2(378) + CH3OH*(22) ⇔ CHOX2(61) + CH3O*(20) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -58.50
S298 (cal/mol*K) = -11.63
G298 (kcal/mol) = -55.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+CH3OH*(22)=CHOX2(61)+CH3O*(20) 1.000000e+17 0.000 0.000
913. O*(11) + SX(411) ⇔ CHOX2(61) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.24
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -8.55
! Template reaction: Surface_Abstraction ! Flux pairs: SX(411), CH3O2*(21); O*(11), CHOX2(61); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(411)=CHOX2(61)+CH3O2*(21) 5.296934e+21 -0.037 14.364
914. O*(11) + SX(412) ⇔ CHOX2(61) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(412)=CHOX2(61)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
915. CHX(32) + SX(315) ⇔ CHOX2(61) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -94.32
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -94.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(32)+SX(315)=CHOX2(61)+CH3O2*(21) 4.070000e+24 -0.274 52.199
916. COX(60) + SX(180) ⇔ CHOX2(61) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.40
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 26.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COX(60)+SX(180)=CHOX2(61)+CH3O2*(21) 8.140000e+24 -0.274 52.199
917. O*(11) + SX(412) ⇔ CHOX2(61) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(412)=CHOX2(61)+CH3O2*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
918. CH2O*(19) + SX(53) ⇔ CHOX2(61) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+8.9+11.4+12.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(140.825,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 33.66
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = 36.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(53)=CHOX2(61)+CH3O2*(21) 1.845000e+20 0.000 33.658
919. CH2OX2(52) + CH2O2X(54) ⇔ CHOX2(61) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.7+14.6+15.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(55.0517,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.27
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 8.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(52)+CH2O2X(54)=CHOX2(61)+CH3O2*(21) 3.690000e+20 0.000 13.158
920. X(1) + SX(413) ⇔ CHOX2(61) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.9+14.4+15.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(146.791,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 35.08
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 32.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(413), CH3O2*(21); SX(413), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(413)=CHOX2(61)+CH3O2*(21) 1.460000e+24 -0.213 35.084
921. X(1) + SX(414) ⇔ CHOX2(61) + CH3O2*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -88.88
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -89.20
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(414), CHOX2(61); SX(414), CH3O2*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(414)=CHOX2(61)+CH3O2*(21) 5.996619e+21 0.000 18.140
922. CH2O*(19) + SX(390) ⇔ CHOX2(61) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -96.07
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = -91.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+SX(390)=CHOX2(61)+CH3O2*(21) 1.000000e+17 0.000 0.000
923. SX(387) + CH2O2X(54) ⇔ CHOX2(61) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.87
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -36.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(387)+CH2O2X(54)=CHOX2(61)+CH3O2*(21) 1.000000e+17 0.000 0.000
924. COX2(378) + SX(180) ⇔ CHOX2(61) + CH3O2*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -59.85
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -52.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(378)+SX(180)=CHOX2(61)+CH3O2*(21) 2.000000e+17 0.000 0.000
925. CHOX2(61) + CH3OH*(22) ⇔ OH*(12) + SX(408) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.53
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 24.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=OH*(12)+SX(408) 4.070000e+24 -0.274 52.199
926. CHOX2(61) + CH3OH*(22) ⇔ CH2OX2(52) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.20
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = 17.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=CH2OX2(52)+CH3O*(20) 4.070000e+24 -0.274 52.199
927. CHOX2(61) + CH3OH*(22) ⇔ SX(53) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -26.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=SX(53)+CH3X(55) 1.405000e+24 -0.101 22.156
928. CHOX2(61) + CH3OH*(22) ⇔ CH2OX2(52) + CH3OX(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -7.44
G298 (kcal/mol) = -0.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=CH2OX2(52)+CH3OX(46) 4.215000e+24 -0.101 22.156
929. CHOX2(61) + CH3OH*(22) ⇔ H*(10) + SX(411) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.43
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 34.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=H*(10)+SX(411) 7.173922e+24 -0.188 37.177
930. CHOX2(61) + CH3OH*(22) ⇔ H*(10) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -15.81
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -12.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=H*(10)+SX(56) 2.391307e+24 -0.188 37.177
931. O*(11) + SX(392) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -158.31
S298 (cal/mol*K) = -19.48
G298 (kcal/mol) = -152.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(392), CO2X(51); O*(11), CHOX2(61); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(392)=CO2X(51)+CHOX2(61) 5.296934e+21 -0.037 14.364
932. CO*(14) + SX(388) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -17.70
G298 (kcal/mol) = -129.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(388), CO2X(51); CO*(14), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(388)=CO2X(51)+CHOX2(61) 2.780000e+21 0.101 4.541
933. O*(11) + SX(415) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.96
S298 (cal/mol*K) = -19.03
G298 (kcal/mol) = -95.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(415)=CO2X(51)+CHOX2(61) 1.405000e+24 -0.101 22.156
934. CO3X3(321) + CHX(32) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -121.86
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -115.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO3X3(321)+CHX(32)=CO2X(51)+CHOX2(61) 2.810000e+24 -0.101 22.156
935. COX(60) + SX(276) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -15.61
G298 (kcal/mol) = -44.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COX(60)+SX(276)=CO2X(51)+CHOX2(61) 1.405000e+24 -0.101 22.156
936. O*(11) + SX(416) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -156.01
S298 (cal/mol*K) = -20.83
G298 (kcal/mol) = -149.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(416)=CO2X(51)+CHOX2(61) 8.140000e+24 -0.274 52.199
937. CO3X3(323) + CHX(32) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -167.12
S298 (cal/mol*K) = -23.79
G298 (kcal/mol) = -160.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO3X3(323)+CHX(32)=CO2X(51)+CHOX2(61) 4.070000e+24 -0.274 52.199
938. COX(60) + HOCOX(277) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.00
S298 (cal/mol*K) = -15.87
G298 (kcal/mol) = -36.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COX(60)+HOCOX(277)=CO2X(51)+CHOX2(61) 4.070000e+24 -0.274 52.199
939. CO*(14) + SX(417) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -149.01
S298 (cal/mol*K) = -17.24
G298 (kcal/mol) = -143.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(417)=CO2X(51)+CHOX2(61) 4.070000e+24 -0.274 52.199
940. X(1) + SX(418) ⇔ CO2X(51) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -152.28
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -147.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(418), CO2X(51); SX(418), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(418)=CO2X(51)+CHOX2(61) 7.359755e+22 -0.106 6.489
941. X(1) + SX(419) ⇔ CO2X(51) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -163.56
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = -157.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(419), CO2X(51); SX(419), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(419)=CO2X(51)+CHOX2(61) 1.460000e+24 -0.213 12.978
942. CO2X(51) + CHOX2(61) ⇔ X(1) + SX(420) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -135.8-59.2-33.6-20.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1467.14,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 350.66
S298 (cal/mol*K) = 19.58
G298 (kcal/mol) = 344.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(420); CO2X(51), SX(420); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CO2X(51)+CHOX2(61)=X(1)+SX(420) 3.048000e+21 0.000 350.656
943. X(1) + SX(421) ⇔ CO2X(51) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -175.08
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -169.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(421), CHOX2(61); SX(421), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(421)=CO2X(51)+CHOX2(61) 5.996619e+21 0.000 18.140
944. X(1) + SX(422) ⇔ CO2X(51) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -150.39
S298 (cal/mol*K) = -22.33
G298 (kcal/mol) = -143.74
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(422), CHOX2(61); SX(422), CO2X(51); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(422)=CO2X(51)+CHOX2(61) 5.996619e+21 0.000 18.140
945. COX2(378) + SX(276) ⇔ CO2X(51) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -129.62
S298 (cal/mol*K) = -21.67
G298 (kcal/mol) = -123.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+SX(276)=CO2X(51)+CHOX2(61) 1.000000e+17 0.000 0.000
946. COX2(378) + HOCOX(277) ⇔ CO2X(51) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -121.24
S298 (cal/mol*K) = -21.93
G298 (kcal/mol) = -114.71
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+HOCOX(277)=CO2X(51)+CHOX2(61) 1.000000e+17 0.000 0.000
947. H2X(50) + CHOX2(61) ⇔ H*(10) + CH2OX2(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.84
S298 (cal/mol*K) = -17.94
G298 (kcal/mol) = 10.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(50)+CHOX2(61)=H*(10)+CH2OX2(52) 4.782614e+24 -0.188 37.177
948. O*(11) + SX(423) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -253.29
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -247.05
! Template reaction: Surface_Abstraction ! Flux pairs: SX(423), CHOX2(61); O*(11), COX(60); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(423)=COX(60)+CHOX2(61) 5.296934e+21 -0.037 14.364
949. CO2X3(258) + CHX(32) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(258), CHOX2(61); CHX(32), COX(60); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(258)+CHX(32)=COX(60)+CHOX2(61) 8.800000e+22 0.101 10.134
950. O*(11) + SX(424) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -262.59
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -254.88
! Template reaction: Surface_Abstraction ! Flux pairs: SX(424), COX(60); O*(11), CHOX2(61); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(424)=COX(60)+CHOX2(61) 5.296934e+21 -0.037 14.364
951. CX(31) + SX(388) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(388), COX(60); CX(31), CHOX2(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(388)=COX(60)+CHOX2(61) 4.860000e+21 -0.312 28.418
952. O*(11) + SX(425) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(425)=COX(60)+CHOX2(61) 4.070000e+24 -0.274 52.199 DUPLICATE
953. CO2X3(366) + CHX(32) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.40
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -121.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO2X3(366)+CHX(32)=COX(60)+CHOX2(61) 4.070000e+24 -0.274 52.199
954. COX(60) + CHOX2(337) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.13
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -44.69
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COX(60)+CHOX2(337)=COX(60)+CHOX2(61) 4.070000e+24 -0.274 52.199
955. O*(11) + SX(425) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(425)=COX(60)+CHOX2(61) 4.070000e+24 -0.274 52.199 DUPLICATE
956. CX(31) + SX(417) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -161.49
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -157.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+SX(417)=COX(60)+CHOX2(61) 4.070000e+24 -0.274 52.199
957. COX2(378) + CHOX2(61) ⇔ COX(60) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -80.25
S298 (cal/mol*K) = -6.06
G298 (kcal/mol) = -78.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COX2(378)+CHOX2(61)=COX(60)+CHOX2(61) 1.845000e+20 0.000 0.000
958. SX(426) ⇔ COX(60) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -244.45
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -235.99
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(426), CHOX2(61); SX(426), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(426)=COX(60)+CHOX2(61) 8.960000e+10 0.422 0.000
959. X(1) + SX(427) ⇔ COX(60) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -265.01
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -260.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(427), CHOX2(61); SX(427), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(427)=COX(60)+CHOX2(61) 1.460000e+24 -0.213 12.978
960. X(1) + SX(428) ⇔ COX(60) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -154.15
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -151.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(428), COX(60); SX(428), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(428)=COX(60)+CHOX2(61) 1.460000e+24 -0.213 12.978
961. X(1) + SX(429) ⇔ COX(60) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -183.07
S298 (cal/mol*K) = -31.12
G298 (kcal/mol) = -173.80
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(429), CHOX2(61); SX(429), COX(60); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(429)=COX(60)+CHOX2(61) 5.996619e+21 0.000 18.140
962. COX2(378) + CHOX2(337) ⇔ COX(60) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -126.38
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -123.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+CHOX2(337)=COX(60)+CHOX2(61) 1.000000e+17 0.000 0.000
963. O*(11) + SX(430) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -173.63
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -168.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(430), CHOX2(61); O*(11), CHOX2(61); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(430)=CHOX2(61)+CHOX2(61) 5.296934e+21 -0.037 14.364
964. CHX(32) + SX(388) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(388), CHOX2(61); CHX(32), CHOX2(61); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(32)+SX(388)=CHOX2(61)+CHOX2(61) 8.800000e+22 0.101 10.134
965. CHOX2(61) + CHOX2(61) ⇔ COX(60) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -5.92
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), CH2OX2(52); CHOX2(61), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+CHOX2(61)=COX(60)+CH2OX2(52) 1.390000e+21 0.101 4.541
966. O*(11) + SX(431) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -179.60
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -175.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(431)=CHOX2(61)+CHOX2(61) 8.140000e+24 -0.274 52.199
967. CHX(32) + SX(417) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -129.88
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -127.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(32)+SX(417)=CHOX2(61)+CHOX2(61) 4.070000e+24 -0.274 52.199
968. COX(60) + SX(387) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.60
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -39.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COX(60)+SX(387)=CHOX2(61)+CHOX2(61) 4.070000e+24 -0.274 52.199
969. COX2(378) + CH2OX2(52) ⇔ CHOX2(61) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -73.71
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -72.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COX2(378)+CH2OX2(52)=CHOX2(61)+CHOX2(61) 3.690000e+20 0.000 0.000
970. SX(432) ⇔ CHOX2(61) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -164.78
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -157.88
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(432), CHOX2(61); SX(432), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(432)=CHOX2(61)+CHOX2(61) 8.960000e+10 0.422 0.000
971. X(1) + SX(433) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -187.57
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -183.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(433), CHOX2(61); SX(433), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(433)=CHOX2(61)+CHOX2(61) 1.460000e+24 -0.213 12.978
972. X(1) + SX(434) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = -40.51
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(434), CHOX2(61); SX(434), CHOX2(61); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(434)=CHOX2(61)+CHOX2(61) 9.280000e+23 -1.000 21.343
973. X(1) + SX(435) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -218.21
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -213.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(435), CHOX2(61); SX(435), CHOX2(61); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(435)=CHOX2(61)+CHOX2(61) 5.996619e+21 0.000 18.140
974. COX2(378) + SX(387) ⇔ CHOX2(61) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -120.85
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -117.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(378)+SX(387)=CHOX2(61)+CHOX2(61) 1.000000e+17 0.000 0.000
975. H*(10) + CX(31) ⇔ X(1) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.5+13.1+14.5
SurfaceArrhenius(A=(1.7e+20,'m^2/(mol*s)'), n=-0.5, Ea=(157900,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 20 CX_3 + HX_5 <=> CHX_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -21.42
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -21.35
! Template reaction: Surface_Dissociation ! Flux pairs: CX(31), CHX(32); H*(10), CHX(32); ! Matched reaction 20 CX_3 + HX_5 <=> CHX_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! metal: None H*(10)+CX(31)=X(1)+CHX(32) 1.700000e+24 -0.500 37.739
976. H2X(50) + CX(31) ⇔ H*(10) + CHX(32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.23
S298 (cal/mol*K) = -21.58
G298 (kcal/mol) = -13.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(50)+CX(31)=H*(10)+CHX(32) 4.782614e+24 -0.188 37.177
977. H*(10) + CHX(32) ⇔ X(1) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+16.5+17.9+18.6
SurfaceArrhenius(A=(9.77e+20,'m^2/(mol*s)'), n=-0.087, Ea=(81000,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 18 CHX_3 + HX_5 <=> CH2X_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = 3.70
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 3.31
! Template reaction: Surface_Dissociation ! Flux pairs: H*(10), CH2X(63); CHX(32), CH2X(63); ! Matched reaction 18 CHX_3 + HX_5 <=> CH2X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! metal: None H*(10)+CHX(32)=X(1)+CH2X(63) 9.770000e+24 -0.087 19.359
978. OH*(12) + CX(31) ⇔ O*(11) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118900,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training This reaction matched rate rule [O;*#C-H] family: Surface_Abstraction metal: None""")
H298 (kcal/mol) = -27.07
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -25.68
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CHX(32); CX(31), O*(11); ! Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training ! This reaction matched rate rule [O;*#C-H] ! family: Surface_Abstraction ! metal: None OH*(12)+CX(31)=O*(11)+CHX(32) 2.430000e+21 -0.312 28.418
979. OH*(12) + CHX(32) ⇔ O*(11) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42400,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 26 CHX_1 + HOX_3 <=> CH2X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [C#*;*OH] family: Surface_Abstraction metal: None""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -1.02
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CH2X(63); CHX(32), O*(11); ! Matched reaction 26 CHX_1 + HOX_3 <=> CH2X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [C#*;*OH] ! family: Surface_Abstraction ! metal: None OH*(12)+CHX(32)=O*(11)+CH2X(63) 4.400000e+22 0.101 10.134
980. H2O*(13) + CX(31) ⇔ OH*(12) + CHX(32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.02
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -1.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CX(31)=OH*(12)+CHX(32) 8.140000e+24 -0.274 52.199
981. X(1) + CH2OX(176) ⇔ OH*(12) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = 1.46
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX(176), OH*(12); CH2OX(176), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX(176)=OH*(12)+CHX(32) 1.460000e+24 -0.213 12.978
982. H2O*(13) + CHX(32) ⇔ OH*(12) + CH2X(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#CH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.11
S298 (cal/mol*K) = -11.48
G298 (kcal/mol) = 23.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#CH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHX(32)=OH*(12)+CH2X(63) 8.140000e+24 -0.274 52.199
983. H2O*(13) + CHX(32) ⇔ H*(10) + CH2OX(176) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.82
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = 18.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHX(32)=H*(10)+CH2OX(176) 4.782614e+24 -0.188 37.177
984. CX(31) + HCO*(16) ⇔ CO*(14) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.53
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -30.51
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CHX(32); CX(31), CO*(14); ! Estimated using template [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+HCO*(16)=CO*(14)+CHX(32) 2.430000e+21 -0.312 28.418
985. HCCOX(391) ⇔ CO*(14) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -88.32
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -86.59
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: HCCOX(391), CHX(32); HCCOX(391), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation HCCOX(391)=CO*(14)+CHX(32) 8.960000e+10 0.422 0.000
986. CO2*(15) + CHX(32) ⇔ CX(31) + HCOO*(17) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+9.0+11.5+12.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(144.573,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 34.55
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 35.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHX(32)=CX(31)+HCOO*(17) 3.690000e+20 0.000 34.554
987. CO2*(15) + CHX(32) ⇔ CX(31) + COOH*(18) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+10.8+12.7+13.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(110.019,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 109.5 to 110.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.18
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = 26.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 109.5 to 110.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHX(32)=CX(31)+COOH*(18) 3.690000e+20 0.000 26.295
988. CHX(32) + HCO*(16) ⇔ CO*(14) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -5.85
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH2X(63); CHX(32), CO*(14); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+HCO*(16)=CO*(14)+CH2X(63) 4.400000e+22 0.101 10.134
989. CX(31) + CH2O*(19) ⇔ CHX(32) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*$C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.73
S298 (cal/mol*K) = -15.19
G298 (kcal/mol) = -29.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*$C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(31)+CH2O*(19)=CHX(32)+HCO*(16) 2.810000e+24 -0.101 22.156
990. X(1) + SX(436) ⇔ CHX(32) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.92
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -7.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(436), HCO*(16); SX(436), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(436)=CHX(32)+HCO*(16) 7.359755e+22 -0.106 6.489
991. CHX(32) + HCOO*(17) ⇔ O*(11) + SX(436) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -18.77
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(436); CHX(32), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+HCOO*(17)=O*(11)+SX(436) 4.400000e+22 0.101 10.134
992. CX(31) + CH2O2X(54) ⇔ CHX(32) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.47
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -0.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+CH2O2X(54)=CHX(32)+HCOO*(17) 4.070000e+24 -0.274 52.199
993. CO2*(15) + CH2X(63) ⇔ CHX(32) + HCOO*(17) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.9+14.9+15.4
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(57.0934,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.43
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = 10.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2X(63)=CHX(32)+HCOO*(17) 7.380000e+20 0.000 13.646
994. X(1) + SX(214) ⇔ CHX(32) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -45.16
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -45.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(214), HCOO*(17); SX(214), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(214)=CHX(32)+HCOO*(17) 1.460000e+24 -0.213 12.978
995. CHX(32) + COOH*(18) ⇔ CO*(14) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.23
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -24.27
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH2OX(176); CHX(32), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHX(32)+COOH*(18)=CO*(14)+CH2OX(176) 4.400000e+22 0.101 10.134
996. CX(31) + CH2O2X(54) ⇔ CHX(32) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -8.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+CH2O2X(54)=CHX(32)+COOH*(18) 1.405000e+24 -0.101 22.156
997. CO2*(15) + CH2X(63) ⇔ CHX(32) + COOH*(18) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.7+15.4+15.8
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(42.3712,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.05
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = 2.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2X(63)=CHX(32)+COOH*(18) 7.380000e+20 0.000 10.127
998. X(1) + SX(437) ⇔ CHX(32) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.58
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -5.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(437), COOH*(18); SX(437), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(437)=CHX(32)+COOH*(18) 7.359755e+22 -0.106 6.489
999. CHX(32) + CH2O*(19) ⇔ HCO*(16) + CH2X(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#CH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -13.61
G298 (kcal/mol) = -4.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#CH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(32)+CH2O*(19)=HCO*(16)+CH2X(63) 2.810000e+24 -0.101 22.156
1000. CHX(32) + CH2O*(19) ⇔ H*(10) + SX(436) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.39
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -0.20
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(32)+CH2O*(19)=H*(10)+SX(436) 4.782614e+24 -0.188 37.177
1001. CHX(32) + CH2O*(19) ⇔ CX(31) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+13.0+14.1+14.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(63.4618,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.05
S298 (cal/mol*K) = -17.33
G298 (kcal/mol) = 18.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHX(32)+CH2O*(19)=CX(31)+CH3O*(20) 1.845000e+20 0.000 15.168
1002. CHX(32) + CH2O*(19) ⇔ CX(31) + CH3OX(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+14.6+15.2+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(31.2841,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.26
S298 (cal/mol*K) = -17.11
G298 (kcal/mol) = -0.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHX(32)+CH2O*(19)=CX(31)+CH3OX(46) 1.845000e+20 0.000 7.477
1003. CHX(32) + CH3O*(20) ⇔ O*(11) + C2H4X(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.49
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -9.61
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(20), C2H4X(438); CHX(32), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+CH3O*(20)=O*(11)+C2H4X(438) 4.400000e+22 0.101 10.134
1004. CX(31) + CH3OH*(22) ⇔ CHX(32) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.87
S298 (cal/mol*K) = -11.29
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+CH3OH*(22)=CHX(32)+CH3O*(20) 4.070000e+24 -0.274 52.199
1005. CH2X(63) + CH2O*(19) ⇔ CHX(32) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+15.6+15.9+16.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(19.3106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.07
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = -6.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(63)+CH2O*(19)=CHX(32)+CH3O*(20) 3.690000e+20 0.000 4.615
1006. X(1) + SX(439) ⇔ CHX(32) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -57.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(439), CH3O*(20); SX(439), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(439)=CHX(32)+CH3O*(20) 1.460000e+24 -0.213 12.978
1007. O*(11) + SX(440) ⇔ CHX(32) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.24
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), CH3O2*(21); O*(11), CHX(32); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(440)=CHX(32)+CH3O2*(21) 5.296934e+21 -0.037 14.364
1008. CX(31) + SX(180) ⇔ CHX(32) + CH3O2*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.21
S298 (cal/mol*K) = -25.05
G298 (kcal/mol) = -3.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(31)+SX(180)=CHX(32)+CH3O2*(21) 8.140000e+24 -0.274 52.199
1009. CH2O*(19) + CH2OX(176) ⇔ CHX(32) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.0+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(42.6421,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.21
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = 5.35
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX(176)=CHX(32)+CH3O2*(21) 1.845000e+20 0.000 10.192
1010. CH2X(63) + CH2O2X(54) ⇔ CHX(32) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.7+14.7+15.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(54.9583,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.21
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = 7.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(63)+CH2O2X(54)=CHX(32)+CH3O2*(21) 3.690000e+20 0.000 13.135
1011. X(1) + SX(441) ⇔ CHX(32) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.52
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -51.70
! Template reaction: Surface_Dissociation ! Flux pairs: SX(441), CH3O2*(21); SX(441), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(441)=CHX(32)+CH3O2*(21) 1.460000e+24 -0.213 12.978
1012. CHX(32) + CH3OH*(22) ⇔ OH*(12) + C2H4X(438) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#CH] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.71
S298 (cal/mol*K) = -9.60
G298 (kcal/mol) = 9.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#CH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=OH*(12)+C2H4X(438) 4.070000e+24 -0.274 52.199
1013. CHX(32) + CH3OH*(22) ⇔ CH2X(63) + CH3O*(20) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#CH] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.26
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = 18.15
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#CH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=CH2X(63)+CH3O*(20) 4.070000e+24 -0.274 52.199
1014. CHX(32) + CH3OH*(22) ⇔ CH2OX(176) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.58
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = 4.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=CH2OX(176)+CH3X(55) 1.405000e+24 -0.101 22.156
1015. CHX(32) + CH3OH*(22) ⇔ CH2X(63) + CH3OX(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#CH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.05
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -0.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#CH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=CH2X(63)+CH3OX(46) 4.215000e+24 -0.101 22.156
1016. CHX(32) + CH3OH*(22) ⇔ H*(10) + SX(440) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.43
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 28.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=H*(10)+SX(440) 7.173922e+24 -0.188 37.177
1017. CHX(32) + CH3OH*(22) ⇔ H*(10) + SX(439) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+4.2+9.4+12.0
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(298.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 71.24
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 72.34
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=H*(10)+SX(439) 2.391307e+24 -0.188 71.238
1018. O*(11) + HCCOX(391) ⇔ CO2X(51) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -108.21
S298 (cal/mol*K) = -13.18
G298 (kcal/mol) = -104.28
! Template reaction: Surface_Abstraction ! Flux pairs: HCCOX(391), CO2X(51); O*(11), CHX(32); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+HCCOX(391)=CO2X(51)+CHX(32) 5.296934e+21 -0.037 14.364
1019. CX(31) + SX(276) ⇔ CO2X(51) + CHX(32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -80.98
S298 (cal/mol*K) = -21.33
G298 (kcal/mol) = -74.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+SX(276)=CO2X(51)+CHX(32) 1.405000e+24 -0.101 22.156
1020. CX(31) + HOCOX(277) ⇔ CO2X(51) + CHX(32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -72.61
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -66.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+HOCOX(277)=CO2X(51)+CHX(32) 4.070000e+24 -0.274 52.199
1021. X(1) + SX(395) ⇔ CO2X(51) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -100.20
S298 (cal/mol*K) = -21.09
G298 (kcal/mol) = -93.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(395), CO2X(51); SX(395), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(395)=CO2X(51)+CHX(32) 7.359755e+22 -0.106 6.489
1022. X(1) + SX(393) ⇔ CO2X(51) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -155.25
S298 (cal/mol*K) = -22.89
G298 (kcal/mol) = -148.43
! Template reaction: Surface_Dissociation ! Flux pairs: SX(393), CO2X(51); SX(393), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(393)=CO2X(51)+CHX(32) 1.460000e+24 -0.213 12.978
1023. H2X(50) + CHX(32) ⇔ H*(10) + CH2X(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*#CH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.89
S298 (cal/mol*K) = -20.01
G298 (kcal/mol) = 10.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*#CH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(50)+CHX(32)=H*(10)+CH2X(63) 4.782614e+24 -0.188 37.177
1024. CX(31) + CHOX2(61) ⇔ COX(60) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.61
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -29.91
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), CHX(32); CX(31), COX(60); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(31)+CHOX2(61)=COX(60)+CHX(32) 2.430000e+21 -0.312 28.418 DUPLICATE
1025. O*(11) + C2HX2(442) ⇔ COX(60) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -143.07
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -139.44
! Template reaction: Surface_Abstraction ! Flux pairs: C2HX2(442), COX(60); O*(11), CHX(32); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2HX2(442)=COX(60)+CHX(32) 5.296934e+21 -0.037 14.364
1026. CX(31) + CHOX2(61) ⇔ COX(60) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.61
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -29.91
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), COX(60); CX(31), CHX(32); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(31)+CHOX2(61)=COX(60)+CHX(32) 2.430000e+21 -0.312 28.418 DUPLICATE
1027. CX(31) + CHOX2(337) ⇔ COX(60) + CHX(32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -77.74
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -74.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+CHOX2(337)=COX(60)+CHX(32) 4.070000e+24 -0.274 52.199
1028. SX(423) ⇔ COX(60) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -252.53
S298 (cal/mol*K) = -23.01
G298 (kcal/mol) = -245.67
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(423), CHX(32); SX(423), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(423)=COX(60)+CHX(32) 8.960000e+10 0.422 0.000
1029. X(1) + SX(443) ⇔ COX(60) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -218.50
S298 (cal/mol*K) = 42.73
G298 (kcal/mol) = -231.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(443), COX(60); SX(443), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(443)=COX(60)+CHX(32) 1.460000e+24 -0.213 12.978
1030. CX(31) + CH2OX2(52) ⇔ CHX(32) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.07
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = -23.99
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), CHX(32); CX(31), CHOX2(61); ! Estimated using template [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+CH2OX2(52)=CHX(32)+CHOX2(61) 4.860000e+21 -0.312 28.418
1031. O*(11) + SX(444) ⇔ CHX(32) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.8+15.8+16.3
SurfaceArrhenius(A=(1.05939e+18,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.44
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -8.08
! Template reaction: Surface_Abstraction ! Flux pairs: SX(444), CHOX2(61); O*(11), CHX(32); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(444)=CHX(32)+CHOX2(61) 1.059387e+22 -0.037 14.364
1032. CHX(32) + CHOX2(61) ⇔ COX(60) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.49
S298 (cal/mol*K) = -4.14
G298 (kcal/mol) = -5.25
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), CH2X(63); CHX(32), COX(60); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+CHOX2(61)=COX(60)+CH2X(63) 4.400000e+22 0.101 10.134
1033. CX(31) + SX(387) ⇔ CHX(32) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -72.21
S298 (cal/mol*K) = -10.02
G298 (kcal/mol) = -69.23
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(31)+SX(387)=CHX(32)+CHOX2(61) 4.070000e+24 -0.274 52.199
1034. COX2(378) + CH2X(63) ⇔ CHX(32) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = -73.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COX2(378)+CH2X(63)=CHX(32)+CHOX2(61) 3.690000e+20 0.000 0.000
1035. SX(430) ⇔ CHX(32) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -172.87
S298 (cal/mol*K) = -19.16
G298 (kcal/mol) = -167.16
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(430), CHX(32); SX(430), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(430)=CHX(32)+CHOX2(61) 8.960000e+10 0.422 0.000
1036. X(1) + SX(445) ⇔ CHX(32) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -178.84
S298 (cal/mol*K) = -14.85
G298 (kcal/mol) = -174.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(445), CHOX2(61); SX(445), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(445)=CHX(32)+CHOX2(61) 2.920000e+24 -0.213 12.978
1037. CX(31) + CH2X(63) ⇔ CHX(32) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.12
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -24.66
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), CHX(32); CX(31), CHX(32); ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+CH2X(63)=CHX(32)+CHX(32) 4.860000e+21 -0.312 28.418
1038. SX(444) ⇔ CHX(32) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -6.70
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(444), CHX(32); SX(444), CHX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(444)=CHX(32)+CHX(32) 8.960000e+10 0.422 0.000